ITCMDBv1
IngredientID 52051

Kobusin

C21H22O6

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 7Ingredient: 1Reference: 2Target: 12Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
52051
Core Entity Id
95062
Source Entity Count
1
Preferred Name
Kobusin
Name En
Pubchem Id
10926754
Smiles Canonical
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC
Molecular Formula
C21H22O6
Molecular Weight
370.4010
Inchikey
AWOGQCSIVCQXBT-LATRNWQMSA-N
Inchi
InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20+,21+/m0/s1
Isomeric Smiles
COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC
Cas Id
36150-23-9
Ob Score
34.7336
Mol Logp
3.5077
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.8210
Polar Surface Area
55.3800
Molecular Volume
291.2000
Alogp
2.4360

Names

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

Name
36150-23-9
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
36150-23-9
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
36150-23-9
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
36150-23-9
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Demethoxyaschantin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Demethoxyaschantin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fargesin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fargesin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fargesin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kobusin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kobusin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kobusin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kobusin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-Planinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-planinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-planinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
fargesin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
l-planinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
玉兰;刺花椒;佛手柑类植物;望春玉兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
竹叶椒;竹叶椒根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZHU YE JIAO;ZHU YE JIAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bambooleaf Pricklyash Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Yulan Magnolia;Biond Magnolia;Acanthoid Pricklyash*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
( inverted exclamation markA)-Fargesin
Role
alias
Source
itcmdb_public
Preferred
No
Name
( inverted exclamation markA)-Fargesin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Demethoxyaschantin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Kobusin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Spinescin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Spinescin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-Fargesin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3abeta,6abeta)-1beta-(3,4-Dimethoxyphenyl)-4beta-(1,3-benzodioxole-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3abeta,6abeta)-1beta-(3,4-Dimethoxyphenyl)-4beta-(1,3-benzodioxole-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan
Role
alias
Source
HERB_v2
Preferred
No
Name
(A+/-)-Fargesin
Role
alias
Source
HERB_v2
Preferred
No
Name
(A+/-)-Fargesin
Role
alias
Source
itcmdb_public
Preferred
No
Name
31008-19-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
31008-19-2
Role
alias
Source
HERB_v2
Preferred
No
Name
36150-23-9
Role
alias
Source
HERB_v2
Preferred
No
Name
36150-23-9
Role
alias
Source
TCMBank
Preferred
No
Name
36150-23-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(1S,3aR,4S,6aR)-4-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(3S,3aR,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(3S,3aR,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001273
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2442732
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2442732
Role
alias
Source
HERB_v2
Preferred
No
Name
CUR4HUP6JQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
CUR4HUP6JQ
Role
alias
Source
HERB_v2
Preferred
No
Name
Demethoxyaschantin
Role
alias
Source
HERB_v2
Preferred
No
Name
Fargesin
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001295
Role
alias
Source
TCMBank
Preferred
No
Name
Methylpiperitol
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylpiperitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15273910
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15273910
Role
alias
Source
itcmdb_public
Preferred
No
Name
demethoxyaschantin
Role
alias
Source
TCMBank
Preferred
No
Name
fargesin
Role
alias
Source
TCMBank
Preferred
No
Name
kobusin
Role
alias
Source
TCMBank
Preferred
No
Name
kobusin
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-5-((1S,3aR,4R,6aR)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)benzo[d][1,3]dioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-5-((1S,3aR,4R,6aR)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)benzo[d][1,3]dioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(1R,3Ar,4S,6Ar)-4-(3,4-Dimethoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[4,3-C]Furan-1-Yl]-1,3-Benzodioxole
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-[(1R,3aR,4S,6aR)-4-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-1,3-benzodioxole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-[(1r,3ar,4s,6ar)-4-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-1,3-benzodioxole
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

36150-23-9DemethoxyaschantinFargesinL-Planinin玉兰;刺花椒;佛手柑类植物;望春玉兰竹叶椒;竹叶椒根YU LANZHU YE JIAO;ZHU YE JIAO GENBambooleaf Pricklyash RootYulan Magnolia;Biond Magnolia;Acanthoid Pricklyash*( inverted exclamation markA)-Fargesin(+)-Demethoxyaschantin(+)-Kobusin(+)-Spinescin(+/-)-Fargesin(3abeta,6abeta)-1beta-(3,4-Dimethoxyphenyl)-4beta-(1,3-benzodioxole-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan(A+/-)-Fargesin31008-19-25-[(1S,3aR,4S,6aR)-4-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-1,3-benzodioxole5-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole5-[(3S,3aR,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxoleACon1_001273CHEMBL2442732CUR4HUP6JQMEGxp0_001295MethylpiperitolSCHEMBL15273910rel-5-((1S,3aR,4R,6aR)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)benzo[d][1,3]dioxole5-[(1R,3Ar,4S,6Ar)-4-(3,4-Dimethoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[4,3-C]Furan-1-Yl]-1,3-Benzodioxole

Cross References

Trusted external identifiers retained for this final record.

Cas
36150-23-931008-19-2
Herb
HBIN007685HBIN023222HBIN026367HBIN032220HBIN033598HBIN010967
Npass
NPC102781NPC265154NPC82111
Tcmid
12237174907718
Tcmsp
MOL012112MOL012129
Sym Map
SMIT12912SMIT12929
Tcm Id
107701077143955057
Pub Chem
10926754126975241377050031822789296641511210905
Tcmbank
TCMBANKIN028745TCMBANKIN042998TCMBANKIN051462TCMBANKIN053486TCMBANKIN061505TCMBANKIN029997
Etcm Ingredient
FargesinKobusinL-Planinin
Itcmdb Generated
ITX-INGREDIENT-03656E3E0342ITX-INGREDIENT-412CFA852A99ITX-INGREDIENT-97E7B825F0BCITX-INGREDIENT-ACD600FEA0F0ITX-INGREDIENT-F2058812F41DITX-INGREDIENT-FEDE020C83BD

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.34748
Jx
1.32798
Jy
1.40576
Bic
0.64257
Cic
1.4074
Phi
4.4743
Sic
0.704
Log D
2.436
Sc 0
27
Sc 1
31
Sc 2
45
Type
Other ingredients
Alog P
2.436
Chi 0
18.3801
Chi 1
13.2795
Chi 2
11.7441
In Ch I
InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20+,21+/m0/s1InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20+,21-/m1/s1InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21+/m0/s1
Mol Wt
370.4010000000001
Pmi X
102.649102.932104.995
Cas Id
36150-23-9
Energy
100.55101.3199.02
Sc 3 C
10
Sc 3 P
66
Smiles
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OCc1([H])c([H])c([C@@]2([H])OC([H])([H])[C@]([H])([C@]([H])(c3c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c3[H])OC4([H])[H])[C@@]24[H])c([H])c(OC([H])([H])O5)c15c1([H])c([H])c([C@]2([H])OC([H])([H])[C@]([H])([C@@]([H])(c3c([H])c([H])c(OC([H])([H])O4)c4c3[H])OC5([H])[H])[C@@]25[H])c([H])c(OC([H])([H])[H])c1OC([H])([H])[H]
Zagreb
152
37 Flag
37
Chi 3 C
1.54433
Chi 3 P
11.0869
Chi V 0
15.3443
Chi V 1
9.12901
Chi V 2
7.06269
C Count
21
Kappa 1
18.9927
Kappa 2
8.02469
Kappa 3
3.43801
Mol Log P
3.507700000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
96.905
Chi 3 Ch
0
Dipole X
-0.10896-1.045763.84807
Dipole Y
-3.2855-5.36402-5.70661
Dipole Z
-0.33957-0.669610.55932
Iac Mean
1.41356
In Ch Ikey
AWOGQCSIVCQXBT-LATRNWQMSA-NAWOGQCSIVCQXBT-SORVUCRQSA-NAWOGQCSIVCQXBT-VUEDXXQZSA-N
Is Chiral
0
Ob Score
34.73361634.7336161134.734
Suppress
0
Tcm Name
玉兰;刺花椒;佛手柑类植物;望春玉兰皱叶木兰竹叶椒;竹叶椒根
Admet Bbb
-0.249
Chi V 3 C
0.8364
Chi V 3 P
5.72543
Es Sum D O
0
Es Sum T N
0
E Adj Equ
431.052
E Adj Mag
584.267
Hba Count
6
Hbd Count
0
Iac Total
69.2648
Jurs Rasa
0.772930.773330.78503
Jurs Rncg
0.16107
Jurs Rncs
2.933893.037443.72777
Jurs Rpcg
0.1594
Jurs Rpcs
7.661417.699917.81541
Jurs Rpsa
0.214960.226660.22706
Jurs Sasa
558.737560.251560.588
Jurs Tasa
432.09433.298439.819
Jurs Tpsa
120.432126.647127.29
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
100.12699.701799.8951
Shadow Xz
61.831763.225363.3492
Shadow Yz
27.740128.691328.8694
Shadow Nu
4.06484.095634.13666
Tcm Name2
YU LANZHOU YE MU LANZHU YE JIAO;ZHU YE JIAO GEN
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/辛夷/structure/fargesin.mol2/TCM_database/2003_3d_all/3041.mol2/TCM_database/2003_3d_all/6926.mol2/TCM_database/2007_3d_all/12241.mol2
Reference
10641816, 543, 660, 900, 1521, 4439, 5253
Chi V 3 Ch
0
Dipole Mag
5.090675.375855.84015
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
34.082
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3087
Kappa 2 Am
6.97949
Kappa 3 Am
2.89368
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.011
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.22
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
3.286
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
13.761718.993527.1402
Jurs Dpsa 3
66.955568.877169.1871
Jurs Fnsa 1
0.475770.4830.48772
Jurs Fnsa 2
-1.10073-1.11744-1.12837
Jurs Fnsa 3
-0.08259-0.08657-0.08684
Jurs Fpsa 1
0.512270.516990.52422
Jurs Fpsa 2
0.509660.514360.52154
Jurs Fpsa 3
0.036580.03670.03692
Jurs Pnsa 1
266.556269.872273.413
Jurs Pnsa 2
-616.681-624.353-632.546
Jurs Pnsa 3
-46.267-48.3663-48.679
Jurs Ppsa 1
287.175288.865293.696
Jurs Ppsa 3
20.508120.510820.6885
Jurs Wnsa 1
149.338150.787153.272
Jurs Wnsa 2
-345.497-348.849-354.597
Jurs Wnsa 3
-25.9212-27.024-27.2888
Jurs Wpsa 1
160.987161.4164.544
Jurs Wpsa 3
11.460211.496611.5907
Num Pi Bonds
0
Tcm Name En
Bambooleaf Pricklyash RootWrinkleleaf Magnolia*Yulan Magnolia;Biond Magnolia;Acanthoid Pricklyash*
Admet Psa 2 D
53.58
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.617
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.615
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
2.436
Admet Ext Ppb
4.33608
Drug Likeness
0.821
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
2
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
22
Num Ring Bonds
25
Organic Count
27
Rad Of Gyration
4.998535.008095.0772
Shadow Xyfrac
0.621360.623540.64698
Shadow Xzfrac
0.706520.714030.71527
Shadow Yzfrac
0.73170.735460.73913
Strain Energy
53.1356.0457.21
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
370.142
Molecular Sasa
567.2
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.990219.0269
Shadow Ylength
8.114828.439388.44944
Shadow Zlength
4.599574.645664.67187
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OCCOC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)OCCOC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC
Molecular Savol
496.081
Molecule Weight
370.43
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.291887
Admet Solubility
-4.132
Canonical Smiles
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC
Herb Alias Names
kobusin(+)-Kobusin(+)-Demethoxyaschantin(+)-SpinescinCUR4HUP6JQ5-[(3S,3aR,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxoleDemethoxyaschantinMethylpiperitol(3abeta,6abeta)-1beta-(3,4-Dimethoxyphenyl)-4beta-(1,3-benzodioxole-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan
Minimized Energy
42.9843.3448.18
Molecular Weight
370.140
Molecular Volume
291.2295.32296
Molecular Weight
370.396370.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H22O6
Molecular Formula
C21H22O6
Molecular Formula
C21H22O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
52.8356
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.871
Admet Ext Hepatotoxic
-0.592255
Admet Unknown Alog P98
0
Molecular Surface Area
351.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
55.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.093
Admet Ext Ppb Applicability#Md
9.03787
Fda Maximum Daily Dose (Fdamdd)
0.5440.854
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6516
Admet Ext Ppb Applicability#Mdpvalue
0.996159
Molecular Fractional Polar Surface Area
0.157
Admet Ext Hepatotoxic Applicability#Md
9.59639
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000055e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.19703
Quantitative Estimate Of Drug Likeness（Qed）
0.821