Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28881
- Core Entity Id
- 35289
- Source Entity Count
- 1
- Preferred Name
- Pachypodol
- Name En
- Pubchem Id
- 5281677
- Smiles Canonical
- COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O
- Molecular Formula
- C18H16O7
- Molecular Weight
- 344.3190
- Inchikey
- KQFUXLQBMQGNRT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O
- Cas Id
- Ob Score
- 75.0637
- Mol Logp
- 2.8970
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7510
- Polar Surface Area
- 94.4500
- Molecular Volume
- 259.9900
- Alogp
- 2.3070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pachypodol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pachypodol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pachypodol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pachypodol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pachypodol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pachypodol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
藿香;柔毛茄;罗毛芹;藿香;广藿香;光洁秋海棠;光洁秋海棠;南川冠唇花;三裂血桐;广藿香;野独活属植物;多穗破布木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUO XIANG;ROU MAO QIE;ROU MAO QIE;HUO XIANG;GUANG HUO XIANG;GUANG JIE QIU HAI TANG;GUANG JIE QIU HAI TANG;NAN CHUAN GUAN CHUN HUA;SAN LIE XUE TONG;GUANG HUO XIANG;Miliusa balansae;DUO SUI PO BU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wrinkled Gianthyssop;Pubescent Nightshade;Pubescent Nightshade;Wrinkled Gianthyssop;Cablin Potchouli;GIabrous Begonia;Glabrate Begonia*;Prain Microtoena;Trilobate Macaranga*;CabIin PatchouIi;Manyspike Cordia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,7,3'-Quercetol trimethyl ether-5,4'-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,3'-Quercetol trimethyl ether-5,4'-dihydroxy-
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,7,3'-Quercetol trimethyl ether-5,4'-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,3'-Quercetol trimethyl ether-5,4'-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
33708-72-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
33708-72-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
33708-72-4
Role
alias
Source
HERB_v2
Preferred
No
Name
33708-72-4
Role
alias
Source
TCMBank
Preferred
No
Name
4',5-Dihydroxy-3,3',7-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5-Dihydroxy-3,3',7-trimethoxyflavone
Role
alias
Source
SymMap_v2
Preferred
No
Name
4',5-Dihydroxy-3,3',7-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4',5-Dihydroxy-3,3',7-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4CN-1355
Role
alias
Source
SymMap_v2
Preferred
No
Name
4CN-1355
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,4'-dihydroxy-3,7,3'-quercetol trimethyl ether
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,4'-dihydroxy-3,7,3'-quercetol trimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
5,4'-dihydroxy-3,7,3'-trimethoxyflavone
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,4'-dihydroxy-3,7,3'-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,4'-dihydroxy-3,7,3'-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,4'-dihydroxy-3,7,3'-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7-dimethoxy-chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
8AG6B2DMP5
Role
alias
Source
SymMap_v2
Preferred
No
Name
8AG6B2DMP5
Role
alias
Source
TCMBank
Preferred
No
Name
8AG6B2DMP5
Role
alias
Source
itcmdb_public
Preferred
No
Name
8AG6B2DMP5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYVJ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NQYVJ
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948402
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS032948402
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50339157
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50339157
Role
alias
Source
TCMBank
Preferred
No
Name
BG01632785
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG01632785
Role
alias
Source
TCMBank
Preferred
No
Name
C10117
Role
alias
Source
SymMap_v2
Preferred
No
Name
C10117
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:70007
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:70007
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL165180
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL165180
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80187388
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID80187388
Role
alias
Source
TCMBank
Preferred
No
Name
KQFUXLQBMQGNRT-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
KQFUXLQBMQGNRT-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12112754
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPK12112754
Role
alias
Source
TCMBank
Preferred
No
Name
LS-39611
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-39611
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1328222272
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-1328222272
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-019-936-991
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-019-936-991
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00385819-01!5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00385819-01!5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 168805
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 168805
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC-168805
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC168805
Role
alias
Source
TCMBank
Preferred
No
Name
Pachypodol
Role
alias
Source
TCMBank
Preferred
No
Name
Pachypodol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Quercetin 3,3',7-trimethyl ether
Role
alias
Source
SymMap_v2
Preferred
No
Name
Quercetin 3,3',7-trimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetin 3,7,3'-trimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetin 3,7,3'-trimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3,7,3'-trimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3,7,3'-trimethyl ether
Role
alias
Source
SymMap_v2
Preferred
No
Name
Ro 09-0179
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ro 09-0179
Role
alias
Source
SymMap_v2
Preferred
No
Name
Ro 09-0179
Role
alias
Source
HERB_v2
Preferred
No
Name
Ro-090179
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL39280
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL39280
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-8AG6B2DMP5
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-8AG6B2DMP5
Role
alias
Source
TCMBank
Preferred
No
Name
W1661
Role
alias
Source
SymMap_v2
Preferred
No
Name
W1661
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5998752
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5998752
Role
alias
Source
SymMap_v2
Preferred
No
Name
广霍香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pogostemon cablin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
pachypodol
Role
alias
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
藿香;柔毛茄;罗毛芹;藿香;广藿香;光洁秋海棠;光洁秋海棠;南川冠唇花;三裂血桐;广藿香;野独活属植物;多穗破布木HUO XIANG;ROU MAO QIE;ROU MAO QIE;HUO XIANG;GUANG HUO XIANG;GUANG JIE QIU HAI TANG;GUANG JIE QIU HAI TANG;NAN CHUAN GUAN CHUN HUA;SAN LIE XUE TONG;GUANG HUO XIANG;Miliusa balansae;DUO SUI PO BU MUWrinkled Gianthyssop;Pubescent Nightshade;Pubescent Nightshade;Wrinkled Gianthyssop;Cablin Potchouli;GIabrous Begonia;Glabrate Begonia*;Prain Microtoena;Trilobate Macaranga*;CabIin PatchouIi;Manyspike Cordia*3,7,3'-Quercetol trimethyl ether-5,4'-dihydroxy-33708-72-44',5-Dihydroxy-3,3',7-trimethoxyflavone4CN-13554H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-5,4'-dihydroxy-3,7,3'-quercetol trimethyl ether5,4'-dihydroxy-3,7,3'-trimethoxyflavone5-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7-dimethoxy-chromen-4-one5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7-dimethoxy-chromone5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4-chromenone5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one8AG6B2DMP5AC1NQYVJAKOS032948402BDBM50339157BG01632785C10117CHEBI:70007CHEMBL165180DTXSID80187388KQFUXLQBMQGNRT-UHFFFAOYSA-NLMPK12112754LS-39611MCULE-1328222272MolPort-019-936-991NCGC00385819-01!5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-oneNSC 168805NSC-168805NSC168805Quercetin 3,3',7-trimethyl etherQuercetin 3,7,3'-trimethyl etherRo 09-0179Ro-090179SCHEMBL39280UNII-8AG6B2DMP5W1661ZINC5998752广霍香Pogostemon cablin16.化湿药(9-9)dampness-resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038558
Npass
NPC78326
Tcmid
16487
Tcmsp
MOL005890MOL005909
Sym Map
SMIT00623
Pub Chem
5281677
Tcmbank
TCMBANKIN031514TCMBANKIN056859TCMBANKIN053347
Etcm Ingredient
Pachypodol
Itcmdb Generated
ITX-INGREDIENT-226ADA61755EITX-INGREDIENT-5E0E279BA1A4ITX-INGREDIENT-590AF3FE6A92
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67326
Jx
2.0725
Jy
2.20459
Bic
0.71613
Cic
0.97058
Phi
4.77593
Sic
0.79099
Log D
1.951
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
2.307
Chi 0
18.1375
Chi 1
11.9939
Chi 2
10.6099
In Ch I
InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3
Mol Wt
344.319
Pmi X
232.07
Energy
38.37
Sc 3 C
10
Sc 3 P
55
Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)Oc1(OC([H])([H])[H])c([H])c(OC(c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])=C(OC([H])([H])[H])C3=O)c3c(O[H])c1[H]
Zagreb
132
37 Flag
37
Chi 3 C
1.75125
Chi 3 P
9.53159
Chi V 0
13.8224
Chi V 1
7.28943
Chi V 2
5.19984
C Count
18
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.83999
Mol Log P
2.897000000000002
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
89.735
Chi 3 Ch
0
Dipole X
1.16729
Dipole Y
3.80199
Dipole Z
-0.00036
Iac Mean
1.48657
In Ch Ikey
KQFUXLQBMQGNRT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
75.063705675.06370675.064
Suppress
0
Tcm Name
藿香;柔毛茄;罗毛芹;藿香;广藿香;光洁秋海棠;光洁秋海棠;南川冠唇花;三裂血桐;广藿香;野独活属植物;多穗破布木
Admet Bbb
-0.939
Chi V 3 C
0.61391
Chi V 3 P
3.78814
Es Sum D O
12.729
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
5
Hbd Count
2
Iac Total
60.9495
Jurs Rasa
0.67438
Jurs Rncg
0.14711
Jurs Rncs
5.73747
Jurs Rpcg
0.18643
Jurs Rpcs
1.30582
Jurs Rpsa
0.32561
Jurs Sasa
524.318
Jurs Tasa
353.594
Jurs Tpsa
170.724
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
96.6249
Shadow Xz
38.9692
Shadow Yz
33.0658
Shadow Nu
4.08252
Tcm Name2
HUO XIANG;ROU MAO QIE;ROU MAO QIE;HUO XIANG;GUANG HUO XIANG;GUANG JIE QIU HAI TANG;GUANG JIE QIU HAI TANG;NAN CHUAN GUAN CHUN HUA;SAN LIE XUE TONG;GUANG HUO XIANG;Miliusa balansae;DUO SUI PO BU MU
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/6563.mol2
Reference
2505658660
Chi V 3 Ch
0
Dipole Mag
3.97715
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
19.856
Es Sum Ss O
21.187
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4336
Kappa 2 Am
6.84874
Kappa 3 Am
3.00243
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.311
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.844
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.447
Es Sum S Ch3
4.183
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
22.0143
Jurs Dpsa 3
73.5693
Jurs Fnsa 1
0.479
Jurs Fnsa 2
-1.17203
Jurs Fnsa 3
-0.11089
Jurs Fpsa 1
0.52099
Jurs Fpsa 2
0.62443
Jurs Fpsa 3
0.02942
Jurs Pnsa 1
251.152
Jurs Pnsa 2
-614.512
Jurs Pnsa 3
-58.1404
Jurs Ppsa 1
273.166
Jurs Ppsa 3
15.4289
Jurs Wnsa 1
131.683
Jurs Wnsa 2
-322.2
Jurs Wnsa 3
-30.484
Jurs Wpsa 1
143.226
Jurs Wpsa 3
8.08966
Num Pi Bonds
0
Tcm Name En
Wrinkled Gianthyssop;Pubescent Nightshade;Pubescent Nightshade;Wrinkled Gianthyssop;Cablin Potchouli;GIabrous Begonia;Glabrate Begonia*;Prain Microtoena;Trilobate Macaranga*;CabIin PatchouIi;Manyspike Cordia*
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
94.652
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
4
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
7
Num H Donors
2
Admet Alog P98
2.307
Admet Ext Ppb
-0.685177
Drug Likeness
0.751
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.43857
Shadow Xyfrac
0.59176
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.82674
Strain Energy
35.02
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
344.09
Molecular Sasa
530.081
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8833
Shadow Ylength
11.761
Shadow Zlength
3.40067
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O
Molecular Savol
469.206
Molecule Weight
356.4
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.04892
Admet Solubility
-3.461
Canonical Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O
Herb Alias Names
33708-72-44',5-Dihydroxy-3,3',7-trimethoxyflavoneNSC-168805Ro 09-01795,4'-dihydroxy-3,7,3'-trimethoxyflavoneQuercetin 3,7,3'-trimethyl ether8AG6B2DMP5NSC 1688053,7,3'-Quercetol trimethyl ether-5,4'-dihydroxy-
Minimized Energy
3.35
Molecular Weight
344.090
Molecular Volume
259.99
Molecular Weight
344.3 g/mol344.315
Molecule Formula
C18H16O7
Num Macro Chains
0
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
138.616
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.92
Admet Ext Hepatotoxic
-0.67999
Admet Unknown Alog P98
0
Molecular Surface Area
341.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
94.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.261
Admet Ext Ppb Applicability#Md
10.7277
Fda Maximum Daily Dose (Fdamdd)
0.318
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.78099
Admet Ext Ppb Applicability#Mdpvalue
0.62766
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
10.1098
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.158944
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.070603
Quantitative Estimate Of Drug Likeness（Qed）
0.751