ITCMDBv1
IngredientID 20629

Schisanhenol b

C22H26O6

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Herb: 2Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20629
Core Entity Id
26111
Source Entity Count
1
Preferred Name
Schisanhenol b
Name En
Pubchem Id
128150
Smiles Canonical
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)O)OC)OCO3
Molecular Formula
C22H26O6
Molecular Weight
386.4440
Inchikey
OGJPBGDUYKEQLA-NEPJUHHUSA-N
Inchi
InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3
Isomeric Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)O)OC)OCO3
Cas Id
82467-50-3
Ob Score
9.3797
Mol Logp
4.1845
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.8530
Polar Surface Area
66.3800
Molecular Volume
318.6400
Alogp
4.8420

Names

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

Name
(+-)-Gomisin M1
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Gomisin L1
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Schisanhenol B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+-)-Gomisin M1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+-)-gomisin m1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+-)-gomisin m1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-gomisin l1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-gomisin l1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-Gomisin L1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(−)-Gomisin L1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Schisanhenol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Schisanhenol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schisanhenol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schisanhenol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schisanhenol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gomisin M1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
gomisin M1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
五味子
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Schisandra chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-Gomisin M1
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)Gomisin L1
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9R,10S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9R,10S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S,10R)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S,10R)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
102681-52-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
102681-52-7
Role
alias
Source
HERB_v2
Preferred
No
Name
6HN2PJ55D7
Role
alias
Source
HERB_v2
Preferred
No
Name
6HN2PJ55D7
Role
alias
Source
itcmdb_public
Preferred
No
Name
82425-43-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
82425-43-2
Role
alias
Source
HERB_v2
Preferred
No
Name
82467-50-3
Role
alias
Source
HERB_v2
Preferred
No
Name
82467-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
95152-95-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
95152-95-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762632
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762632
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-1-ol, 5,6,7,8-tetrahydro-2, 3,13-trimethoxy-6,7-dimethyl-, stereoisomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-1-ol, 5,6,7,8-tetrahydro-2, 3,13-trimethoxy-6,7-dimethyl-, stereoisomer
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-1-ol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, (6S,7R,13aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-1-ol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, (6S,7R,13aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
C0678JED3A
Role
alias
Source
HERB_v2
Preferred
No
Name
C0678JED3A
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463499
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463499
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0017078
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0017078
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-48556
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-48556
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601318545
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601318545
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin L1
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin M
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin M
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gomisin M1
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1529
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1529
Role
alias
Source
HERB_v2
Preferred
No
Name
R(+)-Gomisin M1
Role
alias
Source
HERB_v2
Preferred
No
Name
R(+)-Gomisin M1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisanhenol-B
Role
alias
Source
HERB_v2
Preferred
No
Name
Schisanhenol-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6HN2PJ55D7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6HN2PJ55D7
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-C0678JED3A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-C0678JED3A
Role
alias
Source
itcmdb_public
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+-)-Gomisin M1(-)-Gomisin L1(?)-Gomisin L1(−)-Gomisin L1gomisin M1五味子五味子(北五味子)WU WEI ZIChinese MagnoIiavineSchisandra chinensis(+/-)-Gomisin M1(-)Gomisin L1(9R,10S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-ol(9S,10R)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-ol102681-52-76HN2PJ55D782425-43-282467-50-395152-95-7AKOS040762632Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-1-ol, 5,6,7,8-tetrahydro-2, 3,13-trimethoxy-6,7-dimethyl-, stereoisomerBenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-1-ol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, (6S,7R,13aS)-C0678JED3ACHEMBL463499CS-0017078DA-48556DTXSID601318545Gomisin L1Gomisin MHY-N1529R(+)-Gomisin M1Schisanhenol-BUNII-6HN2PJ55D7UNII-C0678JED3A14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
82425-43-282467-50-3
Herb
HBIN028287HBIN028288HBIN028289HBIN028293HBIN028294HBIN043336
Npass
NPC133934NPC197479NPC98332
Tcmid
19463256433104589178919
Tcmsp
MOL008932
Sym Map
SMIT10135SMIT19646SMIT19918SMIT20038SMIT26671
Tcm Id
3918
Pub Chem
12815053178065321170
Tcmbank
TCMBANKIN002808TCMBANKIN019408TCMBANKIN020470TCMBANKIN038101TCMBANKIN057197TCMBANKIN060424
Etcm Ingredient
(±)-Gomisin M1Schisanhenol Bgomisin M1
Itcmdb Generated
ITX-INGREDIENT-109980E4BAD9ITX-INGREDIENT-1E351229D0ADITX-INGREDIENT-1FDE972E03A1ITX-INGREDIENT-283E1B3B8036ITX-INGREDIENT-57BE13AA0874ITX-INGREDIENT-5AE746C5E602ITX-INGREDIENT-71001A05635CITX-INGREDIENT-7D55D603BA66ITX-INGREDIENT-9B11F0334EB0ITX-INGREDIENT-ABDC4E788AE7ITX-INGREDIENT-B6E40CFFA9A8ITX-INGREDIENT-DCC49B904230

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.58361
Jx
2.01961
Jy
2.12312
Bic
0.6879
Cic
1.22373
Phi
5.26459
Sic
0.74544
Log D
4.829
Sc 0
28
Sc 1
31
Sc 2
46
Type
Other ingredients
Alog P
4.842
Chi 0
19.9993
Chi 1
13.4939
Chi 2
12.0987
In Ch I
InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1
Mol Wt
386.4440000000001
Pmi X
304.442305.006338.512
Cas Id
82467-50-382425-43-2
Energy
119.91133.74141.05
Sc 3 C
12
Sc 3 P
68
Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)O)OC)OCO3c1(OC([H])([H])[H])c([H])c(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@](C([H])([H])[H])([H])C([H])([H])c(c([H])c(OC([H])([H])O2)c2c3OC([H])([H])[H])c34)c4c(O[H])c1OC([H])([H])[H]c12c(OC([H])([H])O1)c([H])c(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3O[H])c34)c4c2OC([H])([H])[H]c12c(c(OC([H])([H])[H])c3c(OC([H])([H])O3)c1[H])c(c(O[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c4[H])c4C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H]
Zagreb
154
37 Flag
37
Chi 3 C
1.96099
Chi 3 P
11.1819
Chi V 0
16.9192
Chi V 1
9.46266
Chi V 2
7.53534
C Count
22
Kappa 1
21.2404
Kappa 2
8.6257
Kappa 3
3.65484
Mol Log P
4.184500000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
104.624
Chi 3 Ch
0
Dipole X
2.651433.313743.36911
Dipole Y
-2.54276-2.56208-2.68888
Dipole Z
-0.66711-0.795210.80661
Iac Mean
1.38768
In Ch Ikey
OGJPBGDUYKEQLA-NEPJUHHUSA-NOGJPBGDUYKEQLA-NWDGAFQWSA-NOGJPBGDUYKEQLA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
9.3796795229.38
Suppress
0
Tcm Name
五味子五味子(北五味子)
Admet Bbb
0.307
Chi V 3 C
1.12737
Chi V 3 P
5.93666
Es Sum D O
0
Es Sum T N
0
E Adj Equ
437.566
E Adj Mag
600.168
Hba Count
5
Hbd Count
1
Iac Total
74.9352
Jurs Rasa
0.845760.855350.85828
Jurs Rncg
0.14971
Jurs Rncs
2.598652.855313.11197
Jurs Rpcg
0.15113
Jurs Rpcs
7.373527.446537.55603
Jurs Rpsa
0.141710.144640.15423
Jurs Sasa
550.428552.598557.149
Jurs Tasa
471.218472.425472.667
Jurs Tpsa
78.002479.93185.9312
Num Atoms
28
Num Bonds
31
Num Rings
4
Shadow Xy
102.194103.278103.604
Shadow Xz
52.747952.795355.4607
Shadow Yz
43.242543.33551.3671
Shadow Nu
2.614612.618482.62438
Tcm Name2
WU WEI ZI五味子
V Adj Equ
312.765
V Adj Mag
369.16
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/gomisin M1.mol2/TCM_database/2003_3d_all/3534.mol2/TCM_database/2003_3d_all/7574.mol2/TCM_database/2007_3d_all/08918.mol2/TCM_database/2007_3d_all/08920.mol2
Reference
22, 39
Chi V 3 Ch
0
Dipole Mag
3.861444.229834.30668
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
11.198
Es Sum Ss O
28.014
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.5136
Kappa 2 Am
7.55417
Kappa 3 Am
3.10029
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
1
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.963
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.304
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
Es Sum S Ch3
9.189
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-19.028511.36233.39551
Jurs Dpsa 3
55.610956.266157.7265
Jurs Fnsa 1
0.489670.496920.51707
Jurs Fnsa 2
-1.16952-1.18683-1.23496
Jurs Fnsa 3
-0.06358-0.06479-0.06833
Jurs Fpsa 1
0.482920.503070.51032
Jurs Fpsa 2
0.507170.528330.53594
Jurs Fpsa 3
0.035290.037030.03746
Jurs Pnsa 1
269.533274.601288.089
Jurs Pnsa 2
-643.734-655.839-688.052
Jurs Pnsa 3
-34.9909-35.8021-38.0645
Jurs Ppsa 1
269.06277.997280.895
Jurs Ppsa 3
19.66220.46420.62
Jurs Wnsa 1
148.358151.744160.508
Jurs Wnsa 2
-354.329-362.415-383.347
Jurs Wnsa 3
-19.26-19.7842-21.2076
Jurs Wpsa 1
149.907153.62154.612
Jurs Wpsa 3
10.954711.308411.3498
Num Pi Bonds
0
Tcm Name En
Chinese MagnoIiavineChinese MagnoliavineSchisandra chinensis
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
65.466
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
1
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.808
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.854
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
4.842
Admet Ext Ppb
3.57405
Drug Likeness
0.853
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
5
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
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
22
Organic Count
28
Rad Of Gyration
3.494973.526443.52831
Shadow Xyfrac
0.58320.589860.59684
Shadow Xzfrac
0.636060.639790.69911
Shadow Yzfrac
0.647120.652290.76932
Strain Energy
73.7178.3782.26
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
386.173
Molecular Sasa
602.564
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.428814.692914.7316
Shadow Ylength
11.814311.885212.1443
Shadow Zlength
5.497985.611215.63433
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)O)OC)OCO3C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]1C)OC)OC)O)OC)OCO3C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)O)OC)OCO3
Molecular Savol
524.703
Molecule Weight
386.48
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.11223
Admet Solubility
-6.156
Canonical Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)O)OC)OCO3
Herb Alias Names
Gomisin L182425-43-2Gomisin L1, (-)-UNII-6HN2PJ55D76HN2PJ55D7(9S,10R)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-ol82467-50-3Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-1-ol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, (6S,7R,13aS)-95152-95-7
Minimized Energy
37.6560.0362.68
Molecular Weight
386.170
Molecular Volume
318.64318.98323.1
Molecular Weight
386.438386.44 g/mol
Num Macro Chains
0
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
82.3064
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.602
Admet Ext Hepatotoxic
2.58239
Admet Unknown Alog P98
0
Molecular Surface Area
397.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
66.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.136
Admet Ext Ppb Applicability#Md
9.97202
Fda Maximum Daily Dose (Fdamdd)
0.1100.131
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7988
Admet Ext Ppb Applicability#Mdpvalue
0.910992
Molecular Fractional Polar Surface Area
0.166
Admet Ext Hepatotoxic Applicability#Md
9.41805
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.031937
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.263487
Quantitative Estimate Of Drug Likeness（Qed）
0.853