Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Trial: 6Herb: 12Ingredient: 1Target: 12Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 760
- Core Entity Id
- 4038
- Source Entity Count
- 1
- Preferred Name
- Uracil
- Name En
- Pubchem Id
- 1174
- Smiles Canonical
- O=c1cc[nH]c(=O)[nH]1
- Molecular Formula
- C4H4N2O2
- Molecular Weight
- 112.0880
- Inchikey
- ISAKRJDGNUQOIC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
- Isomeric Smiles
- C1=CNC(=O)NC1=O
- Cas Id
- Ob Score
- 42.5256
- Mol Logp
- -0.9368
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4550
- Polar Surface Area
- 40.6200
- Molecular Volume
- 109.7500
- Alogp
- -0.6000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2, 4-Dihydroxy Pyrimidine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Uracil
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2, 4-Dihydroxy Pyrimidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2, 4-dihydroxy pyrimidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2, 4-dihydroxy pyrimidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2, 4-dihydroxy pyrimidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Uracil
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Uracil
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uracil
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Uracil
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
uracil
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
胖大海;韮子;补骨脂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
藏红花;掌叶半夏;附子;人工蛹虫草;乌头(川乌);冬虫夏草;当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZANG HONG HUA;ZHANG YE BAN XIA;FU ZI;REN GONG YONG CHONG CAO;WU TOU;DONG CHONG XIA CAO;DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Saffron Crocus Stigma;Pedate Pinellia;Prepared Common Monkshood Daughter Root;Cultivated Scarlet Caterpillar Fungus*;Common Monkshood;Aweto (Chinese Caterpillar Fungus);Chinese AngeIica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Seed of Boat-fruited Sterculia;Allium tuberosum Rottl;Psoralea corylifolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
144104-68-7
Role
alias
Source
TCMBank
Preferred
No
Name
16908-84-2
Role
alias
Source
TCMBank
Preferred
No
Name
1H-pyrimidine-2,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2,4(1H,3H)-Pyrimidinedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4(1H,3H)-Pyrimidinedione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4(1H,3H)-Pyrimidinedione
Role
alias
Source
TCMBank
Preferred
No
Name
2,4(1H,3H)-Pyrimidinedione, labeled with tritium
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-(1H,3H)-pyrimidinedione (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Dihydroxypyrimidine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dihydroxypyrimidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dihydroxypyrimidine
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Dioxopyrimidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dioxopyrimidine
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Dioxopyrimidine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Pyrimidinediol
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Pyrimidinediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Pyrimidinediol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Pyrimidinedione
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-4(1H)-pyrimidinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-4(3H)-pyrimidinone
Role
alias
Source
TCMBank
Preferred
No
Name
24897-50-5
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-2(1H)-pyrimidinone
Role
alias
Source
TCMBank
Preferred
No
Name
42910-77-0
Role
alias
Source
TCMBank
Preferred
No
Name
4433-21-0
Role
alias
Source
TCMBank
Preferred
No
Name
4433-24-3
Role
alias
Source
TCMBank
Preferred
No
Name
6-(3,5-Dimethylbenzyl)-5-ethyl-1-[4-(13-ethyl-17-hydroxy-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ylethynyl)benzyloxymethyl]uracil
Role
alias
Source
TCMBank
Preferred
No
Name
6-(3,5-Dimethylbenzyl)-5-ethyl-1-[4-(13-ethyl-17-hydroxy-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ylethynyl)benzyloxymethyl]uracil
Role
alias
Source
SymMap_v2
Preferred
No
Name
6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[4-[2-(13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethynyl]phenyl]methoxymethyl]pyrimidine-2,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[4-[2-(13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethynyl]phenyl]methoxymethyl]pyrimidine-2,4-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
66-22-8
Role
alias
Source
HERB_v2
Preferred
No
Name
66-22-8
Role
alias
Source
TCMBank
Preferred
No
Name
66-22-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
766-19-8
Role
alias
Source
TCMBank
Preferred
No
Name
AC-907/30002021
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-25470
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS009895
Role
alias
Source
TCMBank
Preferred
No
Name
BMS 205603-01
Role
alias
Source
TCMBank
Preferred
No
Name
C00106
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3077
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17568
Role
alias
Source
TCMBank
Preferred
No
Name
D00027
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-621-9
Role
alias
Source
TCMBank
Preferred
No
Name
Hybar X
Role
alias
Source
TCMBank
Preferred
No
Name
Hybar X
Role
alias
Source
HERB_v2
Preferred
No
Name
Hybar X
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003718
Role
alias
Source
TCMBank
Preferred
No
Name
NCIMech_000782
Role
alias
Source
TCMBank
Preferred
No
Name
NSC29742
Role
alias
Source
TCMBank
Preferred
No
Name
NSC3970
Role
alias
Source
TCMBank
Preferred
No
Name
Pirod
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrod
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrod
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrod
Role
alias
Source
itcmdb_public
Preferred
No
Name
RU 12709
Role
alias
Source
TCMBank
Preferred
No
Name
SQ 6201
Role
alias
Source
TCMBank
Preferred
No
Name
SQ 7726
Role
alias
Source
TCMBank
Preferred
No
Name
SQ 8493
Role
alias
Source
TCMBank
Preferred
No
Name
ST5165192
Role
alias
Source
TCMBank
Preferred
No
Name
STK301734
Role
alias
Source
TCMBank
Preferred
No
Name
U0750_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
U1128_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
U3879_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
URACIL
Role
alias
Source
TCMBank
Preferred
No
Name
Ura
Role
alias
Source
TCMBank
Preferred
No
Name
Uracil (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Uracil (JAN/USAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Uracil [USAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Uracil-2-14C
Role
alias
Source
TCMBank
Preferred
No
Name
Uracil-5-d
Role
alias
Source
TCMBank
Preferred
No
Name
Urazil
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00895045
Role
alias
Source
TCMBank
Preferred
No
Name
pyrimidine-2,4(1H,3H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
pyrimidine-2,4(1H,3H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
pyrimidine-2,4(1H,3H)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
pyrimidine-2,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
pyrimidine-2,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
uracil
Role
alias
Source
HERB_v2
Preferred
No
Name
uracil
Role
alias
Source
itcmdb_public
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2,4-pyrimidinedione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
土鳖虫
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eupolyphaga sinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2, 4-Dihydroxy Pyrimidine胖大海;韮子;补骨脂藏红花;掌叶半夏;附子;人工蛹虫草;乌头(川乌);冬虫夏草;当归ZANG HONG HUA;ZHANG YE BAN XIA;FU ZI;REN GONG YONG CHONG CAO;WU TOU;DONG CHONG XIA CAO;DANG GUISaffron Crocus Stigma;Pedate Pinellia;Prepared Common Monkshood Daughter Root;Cultivated Scarlet Caterpillar Fungus*;Common Monkshood;Aweto (Chinese Caterpillar Fungus);Chinese AngeIicaSeed of Boat-fruited Sterculia;Allium tuberosum Rottl;Psoralea corylifolia144104-68-716908-84-21H-pyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione2,4(1H,3H)-Pyrimidinedione, labeled with tritium2,4-(1H,3H)-pyrimidinedione (9CI)2,4-Dihydroxypyrimidine2,4-Dioxopyrimidine2,4-Pyrimidinediol2,4-Pyrimidinedione2-hydroxy-4(1H)-pyrimidinone2-hydroxy-4(3H)-pyrimidinone24897-50-54-hydroxy-2(1H)-pyrimidinone42910-77-04433-21-04433-24-36-(3,5-Dimethylbenzyl)-5-ethyl-1-[4-(13-ethyl-17-hydroxy-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ylethynyl)benzyloxymethyl]uracil6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[4-[2-(13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethynyl]phenyl]methoxymethyl]pyrimidine-2,4-dione66-22-8766-19-8AC-907/30002021AI3-25470AIDS009895BMS 205603-01C00106CCRIS 3077CHEBI:17568D00027EINECS 200-621-9Hybar XInChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8NCI60_003718NCIMech_000782NSC29742NSC3970PirodPyrodRU 12709SQ 6201SQ 7726SQ 8493ST5165192STK301734U0750_SIGMAU1128_SIGMAU3879_SIGMAUraUracil (8CI)Uracil (JAN/USAN)Uracil [USAN]Uracil-2-14CUracil-5-dUrazilZINC00895045pyrimidine-2,4(1H,3H)-dionepyrimidine-2,4-diol9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal土鳖虫Eupolyphaga sinensis8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
66-22-8
Hit
C0562
Herb
HBIN004336HBIN047561HBIN047562
Npass
NPC253509NPC27699
Tcmid
2222142855
Tcmsp
MOL001744
Sym Map
SMIT00119SMIT20453
Tcm Id
24187265
Pub Chem
1174
Tcmbank
TCMBANKIN010659TCMBANKIN016211TCMBANKIN050781TCMBANKIN057835TCMBANKIN058436TCMBANKIN003135
Drug Bank
DB03419
Etcm Ingredient
uracil
Itcmdb Generated
ITX-INGREDIENT-240832BA8B7BITX-INGREDIENT-78F5F45372DCITX-INGREDIENT-B568CF4B4407ITX-INGREDIENT-D71BFAF57F0DITX-INGREDIENT-D9B4E688C883ITX-INGREDIENT-D6507CEDC546
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.721922.75
Jx
2.50892.70668
Jy
2.728672.94821
Bic
0.735560.79492
Cic
0.250.59999
Phi
0.996851.44836
Sic
0.819380.91666
Log D
-0.6-1.01
Sc 0
108
Sc 1
108
Sc 2
1014
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
-0.6-1.012
Chi 0
5.983127.72361
Chi 1
3.787694.62589
Chi 2
3.376944.25015
In Ch I
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Mol Wt
112.088
Pmi X
19.24719.247932.8642
Energy
2.483.72
Sc 3 C
24
Sc 3 P
1017
Smiles
C1(=O)N([H])C(=O)C([H])=C([H])N1[H]C1=CNC(=O)NC1=ON1(C([H])([H])[H])C([H])=C([H])C(=O)N(C([H])([H])[H])C1=ON1([H])C([H])=C([H])C(=O)N([H])C1=O
Zagreb
3648
37 Flag
37
Chi 3 C
0.577350.8563
Chi 3 P
2.198583.70183
Chi V 0
3.971195.86562
Chi V 1
2.068932.8537
Chi V 2
1.296042.10647
C Count
46
Kappa 1
6.1258.1
Kappa 2
2.519992.93877
Kappa 3
1.550171.79999
Mol Log P
-0.9368000000000001
N Count
2
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
26.04435.837
Chi 3 Ch
0
Dipole X
-0.14404-0.25366-0.75778
Dipole Y
-0.70193-0.728560.14446
Dipole Z
0.000050.000449e-05
Iac Mean
1.752711.91829
In Ch Ikey
ISAKRJDGNUQOIC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.5255559542.52555642.526
Suppress
0
Tcm Name
僵蚕胖大海;韮子;补骨脂藏红花;掌叶半夏;附子;人工蛹虫草;乌头(川乌);冬虫夏草;当归
Admet Bbb
-0.831-1.36
Chi V 3 C
0.109950.33443
Chi V 3 P
0.685861.35995
Es Sum D O
20.39321.656
Es Sum T N
0
E Adj Equ
57.346485.5451
E Adj Mag
134.60686.4386
Hba Count
2
Hbd Count
02
Iac Total
23.019531.5489
Jurs Rasa
0.296550.302680.64105
Jurs Rncg
0.26570.26806
Jurs Rncs
11.66116.101936.3925
Jurs Rpcg
0.520240.54084
Jurs Rpcs
5.026126.008866.27011
Jurs Rpsa
0.358940.697310.70344
Jurs Sasa
237.787239.446279.181
Jurs Tasa
178.97171.008771.9748
Jurs Tpsa
100.21165.812168.437
Num Atoms
108
Num Bonds
108
Num Rings
1
Shadow Xy
30.827530.827840.6215
Shadow Xz
19.793419.793523.2054
Shadow Yz
15.535715.53619.2059
Shadow Nu
2.218032.218062.54774
Tcm Name2
ZANG HONG HUA;ZHANG YE BAN XIA;FU ZI;REN GONG YONG CHONG CAO;WU TOU;DONG CHONG XIA CAO;DANG GUI
V Adj Equ
51.921872.1928
V Adj Mag
6486.4386
Mol2 Path
/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/僵蚕/3D/uracil.mol2/TCM_database/2003_3d_all/8740.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/胖大海/structure/uracil.mol2
Reference
2, 239, 658, 660, 4233, 4653, 5508, 5512
Chi V 3 Ch
0
Dipole Mag
0.716550.771420.77144
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.82976.7952
Kappa 2 Am
1.65122.13145
Kappa 3 Am
1.030881.06979
Num Hdonors
2
Num Chains
24
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.532.797
Es Sum Dss C
-0.574-0.856
Es Sum S Ch3
03.048
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
04.264
Es Sum Sss N
02.404
Jurs Dpsa 1
-53.2606-56.369114.507
Jurs Dpsa 3
28.582444.198944.9339
Jurs Fnsa 1
0.294920.611990.6177
Jurs Fnsa 2
-0.29905-0.63422-0.64014
Jurs Fnsa 3
-0.0775-0.15961-0.1612
Jurs Fpsa 1
0.382290.3880.70507
Jurs Fpsa 2
0.21810.221360.42466
Jurs Fpsa 3
0.024880.026260.02646
Jurs Pnsa 1
145.524147.90782.3369
Jurs Pnsa 2
-150.807-153.277-83.4882
Jurs Pnsa 3
-21.634-37.953-38.5971
Jurs Ppsa 1
196.84491.538492.263
Jurs Ppsa 3
6.245966.336836.94846
Jurs Wnsa 1
22.986934.603635.4158
Jurs Wnsa 2
-23.3083-35.8599-36.7017
Jurs Wnsa 3
-6.03979-9.02471-9.24191
Jurs Wpsa 1
21.918521.938954.955
Jurs Wpsa 3
1.48521.517321.93987
Num Pi Bonds
0
Tcm Name En
Saffron Crocus Stigma;Pedate Pinellia;Prepared Common Monkshood Daughter Root;Cultivated Scarlet Caterpillar Fungus*;Common Monkshood;Aweto (Chinese Caterpillar Fungus);Chinese AngeIicaSeed of Boat-fruited Sterculia;Allium tuberosum Rottl;Psoralea corylifoliaStiff silkworm (Bombyx mori infected with Beauveria bassiana)
Level1 Name
12.平肝息风药(15-15)9.化痰止咳平喘药(34-34)
Level2 Name
2.息风止痉药(8-8)2.清化热痰药(15-15)
Admet Psa 2 D
41.30660.222
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
02
Admet Alog P98
-0.076-0.818
Admet Ext Ppb
-12.3992-8.77985
Drug Likeness
0.455
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
02
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
02
Es Count Sss N
02
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
48
Num Ring Bonds
6
Organic Count
108
Rad Of Gyration
1.435011.435041.50026
Shadow Xyfrac
0.655930.67657
Shadow Xzfrac
0.771920.78787
Shadow Yzfrac
0.756270.79012
Strain Energy
3.414.01
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
112.027140.059
Molecular Sasa
262.575291.385
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.541487.54158.6625
Shadow Ylength
6.041816.041897.14911
Shadow Zlength
3.400043.400063.40007
Level1 Name En
cough-suppressing and panting-calming medicinalliver-pacifying and wind-extinguishing medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinalextinguish wind to arrest convulsions
Admet Bbb Level
3
Isomeric Smiles
C1=CNC(=O)NC1=O
Molecular Savol
234.914257.751
Molecule Weight
112.1
Num Atom Classes
108
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.02044-7.09858
Admet Solubility
-0.8670.133
Canonical Smiles
C1=CNC(=O)NC1=O
Herb Alias Names
uracil66-22-82,4-Dihydroxypyrimidine2,4(1H,3H)-Pyrimidinedionepyrimidine-2,4(1H,3H)-dionepyrimidine-2,4-diolPyrod2,4-Pyrimidinediol2,4-DioxopyrimidineHybar X
Minimized Energy
-0.29-0.93
Molecular Weight
112.030
Molecular Volume
109.7573.475.11
Molecular Weight
0112.087112.09 g/mol140.14
Molecule Formula
C4H4N2O2
Num Macro Chains
0
Molecular Formula
C4H4N2O2
Molecular Formula
C4H4N2O2C6H8N2O2
Molecular Formula
C4H4N2O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
108
Num Explicit Bonds
108
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
100.50460.58
Num Bridge Head Atoms
0
Num Chain Assemblies
24
Num Meso Stereo Atoms
0
Molecular Solubility
-0.161-0.276
Admet Ext Hepatotoxic
-0.8054920.69799
Admet Unknown Alog P98
0
Molecular Surface Area
108.24162.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
02
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
45
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
40.6258.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.2070.382
Admet Ext Ppb Applicability#Md
10.132810.2413
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.05529.99356
Admet Ext Ppb Applicability#Mdpvalue
0.8361090.870007
Molecular Fractional Polar Surface Area
0.2490.537
Admet Ext Hepatotoxic Applicability#Md
7.950688.12919
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0026160.118031
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.8489120.898638
Quantitative Estimate Of Drug Likeness（Qed）
0.455