ITCMDBv1
IngredientID 42805

Moupinamide

C18H19NO4

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Herb: 12Ingredient: 1Target: 1Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
42805
Core Entity Id
85816
Source Entity Count
1
Preferred Name
Moupinamide
Name En
Pubchem Id
5280537
Smiles Canonical
COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O
Molecular Formula
C18H19NO4
Molecular Weight
313.3530
Inchikey
NPNNKDMSXVRADT-WEVVVXLNSA-N
Inchi
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O
Cas Id
66648-43-9
Ob Score
Mol Logp
2.4785
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
6
Drug Likeness
0.7160
Polar Surface Area
78.7800
Molecular Volume
241.1200
Alogp
2.9100

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
4-(2-aminoethyl)phenol,9ci; n-(4-hydroxy-3-methoxy-e-cinnamoyl)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(2-aminoethyl)phenol,9ci; n-(4-hydroxy-3-methoxy-e-cinnamoyl)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-(2-aminoethyl)phenol,9ci; n-(4-hydroxy-3-methoxy-e-cinnamoyl)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Moupinamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Moupinamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Moupinamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Moupinamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-Trans-Feruloyltyramine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-trans-Feruloyltyramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-trans-feruloyltyramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-trans-feruloyltyramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
feruloyl tyramine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
feruloyltyramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
淮通
Role
TCM_name
Source
TCMBank
Preferred
No
Name
火麻仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苍白秤钩风;马铃薯;番荔枝;茨田茄;天茄子;白花油麻藤;角茴香;刺蒺藜;关木通;藜;麦冬;台湾芙蓉;黄花稔;膜质脚骨脆;何首乌;红海椒;淮通;火麻仁;莨菪子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG BAI CHENG GOU FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HUAI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cannabis sativa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Glaucesent Diploclisia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Maupin Dutchmanspipe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2,3)trans-N-(p-Hydroxyphenethyl)ferulamide
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-Hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxy-phenyl)-ethyl]-acrylamide
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
Role
alias
Source
TCMBank
Preferred
No
Name
(e)-n-feruloyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
(e)-n-feruloyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-, (2Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
Role
alias
Source
TCMBank
Preferred
No
Name
65646-26-6
Role
alias
Source
HERB_v2
Preferred
No
Name
65646-26-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
65646-26-6
Role
alias
Source
TCMBank
Preferred
No
Name
66648-43-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
66648-43-9
Role
alias
Source
HERB_v2
Preferred
No
Name
66648-43-9
Role
alias
Source
TCMBank
Preferred
No
Name
80510-09-4
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQX6M
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001233
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS113439
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025287596
Role
alias
Source
TCMBank
Preferred
No
Name
Alfrutamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alfrutamide
Role
alias
Source
TCMBank
Preferred
No
Name
Alfrutamide
Role
alias
Source
HERB_v2
Preferred
No
Name
BRD-K98045316-001-01-0
Role
alias
Source
TCMBank
Preferred
No
Name
C02717
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17818
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL206555
Role
alias
Source
TCMBank
Preferred
No
Name
Feruloyltyramine
Role
alias
Source
TCMBank
Preferred
No
Name
Feruloyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
MCULE-4768764740
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000693
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD17214811
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-740-847
Role
alias
Source
TCMBank
Preferred
No
Name
Moupinamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Moupinamide
Role
alias
Source
TCMBank
Preferred
No
Name
Moupinamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Moupinamide, >=95% (LC/MS-ELSD)
Role
alias
Source
TCMBank
Preferred
No
Name
N-E-feruloyl tyramine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Feruloyltyramine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Feruloyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Feruloyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Trans-Feruloyl Tyramine
Role
alias
Source
TCMBank
Preferred
No
Name
N-trans-Feruloyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-trans-Feruloyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00169550-01
Role
alias
Source
TCMBank
Preferred
No
Name
NP-001984
Role
alias
Source
TCMBank
Preferred
No
Name
W1092
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC901461
Role
alias
Source
TCMBank
Preferred
No
Name
feruloyl tyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
n- cis-feruloyltyramine
Role
alias
Source
TCMBank
Preferred
No
Name
trans-N-Feruloyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-N-Feruloyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-N-Feruloyltyramine
Role
alias
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.润下药(2-2)
Role
level2_name
Source
TCMBank
Preferred
No
Name
laxative medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
n-feruloyltyramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper nigrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4-(2-aminoethyl)phenol,9ci; n-(4-hydroxy-3-methoxy-e-cinnamoyl)N-Trans-Feruloyltyramineferuloyl tyramineferuloyltyramine淮通火麻仁苍白秤钩风;马铃薯;番荔枝;茨田茄;天茄子;白花油麻藤;角茴香;刺蒺藜;关木通;藜;麦冬;台湾芙蓉;黄花稔;膜质脚骨脆;何首乌;红海椒;淮通;火麻仁;莨菪子CANG BAI CHENG GOU FENGHUAI TONGCannabis sativaGlaucesent DiploclisiaMaupin Dutchmanspipe(2,3)trans-N-(p-Hydroxyphenethyl)ferulamide(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide(E)-3-(4-Hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxy-phenyl)-ethyl]-acrylamide(E)-3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide(Z)-3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide(Z)-3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide(e)-n-feruloyltyramine2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-, (2Z)-3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide65646-26-666648-43-980510-09-4AC1NQX6MACon1_001233AIDS113439AKOS025287596AlfrutamideBRD-K98045316-001-01-0C02717CHEBI:17818CHEMBL206555MCULE-4768764740MEGxp0_000693MFCD17214811MolPort-001-740-847Moupinamide, >=95% (LC/MS-ELSD)N-E-feruloyl tyramineN-FeruloyltyramineN-Trans-Feruloyl TyramineNCGC00169550-01NP-001984W1092ZINC901461n- cis-feruloyltyraminetrans-N-Feruloyltyramine3.泻下药(13-13)purgative medicinal2.润下药(2-2)laxative medicinal胡椒Piper nigrum17.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
66648-43-980510-09-4
Herb
HBIN009871HBIN026478HBIN035808HBIN037549
Npass
NPC195749NPC35961
Tcmid
2453430960317093771877877788
Tcmsp
MOL000483MOL008647
Sym Map
SMIT03077SMIT09893SMIT15398
Tcm Id
203972039821957970
Pub Chem
52805376440659
Tcmbank
TCMBANKIN000537TCMBANKIN009295TCMBANKIN018269TCMBANKIN052754TCMBANKIN056428TCMBANKIN061574TCMBANKIN023391
Etcm Ingredient
feruloyl tyramine
Itcmdb Generated
ITX-INGREDIENT-127138F08580ITX-INGREDIENT-1366E4FD0277ITX-INGREDIENT-574CFA27AA46ITX-INGREDIENT-67BDF01493B2ITX-INGREDIENT-D555C3E7173DITX-INGREDIENT-D9A81F910237ITX-INGREDIENT-AF47FAB1347D

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.58835
Jx
1.77581
Jy
1.84646
Bic
0.71767
Cic
0.9352
Phi
6.050996.051
Sic
0.79325
Log D
2.904
Sc 0
23
Sc 1
24
Sc 2
31
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
2.91
Chi 0
16.6565
Chi 1
11.0797
Chi 2
9.56401
In Ch I
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
Mol Wt
313.353
Pmi X
145.19762.227275.154675.7407
Cas Id
66648-43-9
Energy
28.728.929.3836.68
Sc 3 C
6
Sc 3 P
36
Smiles
COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)ON([H])(C(=O)\C([H])=C([H])\c1c([H])c([H])c(O[H])c(OC([H])([H])[H])c1[H])C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H]c1(O[H])c(OC([H])([H])[H])c([H])c(\C([H])=C([H])\C(N([H])C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])=O)c([H])c1[H]c1([H])c([H])c(C([H])([H])C([H])([H])N([H])C(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])c([H])c([H])c1O[H]c1([H])c([H])c(\C([H])=C([H])/C(=O)N([H])C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])c([H])c(OC([H])([H])[H])c1O[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.38796
Chi 3 P
7.50789
Chi V 0
12.8213
Chi V 1
7.1909
Chi V 2
4.97209
C Count
18
Kappa 1
19.3264
Kappa 2
10.0957
Kappa 3
6.79012
Mol Log P
2.478500000000001
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
89.072
Chi 3 Ch
0
Dipole X
-1.4198-3.516853.598254.87149
Dipole Y
-2.36487-3.66885-4.085224.86416
Dipole Z
-0.000090.000450.000620.00069
Iac Mean
1.49304
In Ch Ikey
NPNNKDMSXVRADT-WEVVVXLNSA-N
Is Chiral
0
Ob Score
118.347748;86.71215986.7121590786.71215907;118.3477485
Suppress
0
Tcm Name
淮通火麻仁苍白秤钩风;马铃薯;番荔枝;茨田茄;天茄子;白花油麻藤;角茴香;刺蒺藜;关木通;藜;麦冬;台湾芙蓉;黄花稔;膜质脚骨脆;何首乌;红海椒;淮通;火麻仁;莨菪子谷芽
Admet Bbb
-0.531
Chi V 3 C
0.47101
Chi V 3 P
3.28018
Es Sum D O
11.763
Es Sum T N
0
E Adj Equ
283.826
E Adj Mag
369.16
Hba Count
2
Hbd Count
3
Iac Total
62.7081
Jurs Rasa
0.670790.671530.675270.70458
Jurs Rncg
0.17522
Jurs Rncs
9.049249.161899.199449.31208
Jurs Rpcg
0.4117
Jurs Rpcs
3.380843.679153.77858
Jurs Rpsa
0.295410.324720.328460.3292
Jurs Sasa
519.672546.929549.563552.247
Jurs Tasa
366.154366.878369.052372.916
Jurs Tpsa
153.518179.33180.051180.511
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
92.599293.488993.802193.8446
Shadow Xz
45.273755.826756.193656.2052
Shadow Yz
21.486222.776422.776823.2909
Shadow Nu
4.671825.742875.796165.79643
Tcm Name2
CANG BAI CHENG GOU FENGHUAI TONG
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/3076.mol2/TCM_database/2003_3d_all/6006.mol2/TCM_database/3.泻下药(13-13)/2.润下药(2-2)/火麻仁/Structures/feruloyltyramine.mol2/TCM_database/6.消食药(8-8)/谷芽/3D/feruloyltyramine.mol2
Reference
1316715, 900, 1316, 2100, 2529, 3087, 3499, 4607, 4663, 4706, 4779, 5038, 5321, 5421
Chi V 3 Ch
0
Dipole Mag
5.067145.082185.415175.44392
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
18.709
Es Sum Ss O
5.012
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8929
Kappa 2 Am
8.23852
Kappa 3 Am
5.338245.33825
Num Hdonors
3
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.735
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.441
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.083
Es Sum Dss C
-0.199
Es Sum S Ch3
1.47
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.787
Es Sum Sss N
0
Jurs Dpsa 1
-277.663-283.884-286.081-292.848
Jurs Dpsa 3
66.125473.562473.68973.948
Jurs Fnsa 1
0.758280.761530.765140.76715
Jurs Fnsa 2
-1.56193-1.56863-1.57606-1.5802
Jurs Fnsa 3
-0.11494-0.121-0.12138-0.12168
Jurs Fpsa 1
0.232840.234850.238460.24171
Jurs Fpsa 2
0.133260.134410.136480.13834
Jurs Fpsa 3
0.01230.012440.012820.01318
Jurs Pnsa 1
398.667416.505416.723422.547
Jurs Pnsa 2
-821.183-857.925-858.375-870.371
Jurs Pnsa 3
-59.7302-66.5491-66.7007-66.8189
Jurs Ppsa 1
121.005129.7130.424132.839
Jurs Ppsa 3
6.395256.87017.013247.24726
Jurs Wnsa 1
207.176227.798229.016233.35
Jurs Wnsa 2
-426.746-469.224-471.731-480.66
Jurs Wnsa 3
-31.0401-36.3976-36.6562-36.9005
Jurs Wpsa 1
62.882771.332771.626273.0036
Jurs Wpsa 3
3.323433.793993.835743.98282
Num Pi Bonds
0
Tcm Name En
Cannabis sativaGlaucesent DiploclisiaMaupin Dutchmanspipe Oryza sativa
Level1 Name
3.泻下药(13-13)6.消食药(8-8)
Level2 Name
2.润下药(2-2)
Admet Psa 2 D
80.672
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.194
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
5
Num H Donors
3
Admet Alog P98
2.91
Admet Ext Ppb
1.10948
Drug Likeness
0.716
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
3.9764.776014.803985.09776
Shadow Xyfrac
0.571420.571660.606120.68168
Shadow Xzfrac
0.83750.838380.84013
Shadow Yzfrac
0.80.801030.80423
Strain Energy
31.6631.8832.0132.4
Es Count Ss Ch2
2
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
313.131
Molecular Sasa
541.944
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.891819.534919.710219.7128
Shadow Ylength
7.895668.327558.328348.54769
Shadow Zlength
3.400563.400843.401583.40163
Level1 Name En
digestant medicinalpurgative medicinal
Level2 Name En
laxative medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O
Molecular Savol
478.354
Molecule Weight
313.38
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.27924
Admet Solubility
-2.813
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O
Minimized Energy
-2.96-2.98-3.024.67
Molecular Weight
313.130
Molecular Volume
241.12244.9245.24248.67
Molecular Weight
313.3 g/mol313.348313.35
Molecule Formula
C18H19NO4
Num Macro Chains
0
Molecular Formula
C18H19NO4
Molecular Formula
C18H19NO4
Molecular Formula
C18H19NO4
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
135.612
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.394
Admet Ext Hepatotoxic
-9.66326
Admet Unknown Alog P98
0
Molecular Surface Area
329.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
78.7878.79
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.25
Admet Ext Ppb Applicability#Md
13.20813.2081
Fda Maximum Daily Dose (Fdamdd)
0.843
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.8071
Admet Ext Ppb Applicability#Mdpvalue
0.0026860.002687
Molecular Fractional Polar Surface Area
0.239
Admet Ext Hepatotoxic Applicability#Md
11.8199
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000333
Quantitative Estimate Of Drug Likeness（Qed）
0.716