Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37963
- Core Entity Id
- 60686
- Source Entity Count
- 1
- Preferred Name
- Catechol
- Name En
- Pubchem Id
- 289
- Smiles Canonical
- C1=CC=C(C(=C1)O)O
- Molecular Formula
- C6H6O2
- Molecular Weight
- 110.1120
- Inchikey
- YCIMNLLNPGFGHC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
- Isomeric Smiles
- C1=CC=C(C(=C1)O)O
- Cas Id
- Ob Score
- 29.8607
- Mol Logp
- 1.0978
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4910
- Polar Surface Area
- 40.4600
- Molecular Volume
- 83.0000
- Alogp
- 1.3460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2-Benzenediol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,2-Benzenediol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2-benzenediol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-benzenediol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Catechol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Catechol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Catechol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
catechol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丝瓜子;诃子;儿茶钩藤;大枣;葡萄;桃;香丝草;亮叶桦皮;连香树;月季花;莲子;西番莲;亮叶桦皮;香丝草;诃子;灯盏细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
草果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
邻苯二酚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SI GUA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amomum tsao-ko Crevost
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Suakwa Vegetablesponge Seed;Medicine Terminalia ;Gambier GambirpIant ;Chinese Date;European Grape;Peach;Bona Conyza;Shiningleaf Birch Bark ;Katsura-tree;YUE JI HUA;Hindu Lotus Seed ;Passionflower;Shiningleaf Birch Bark;Argentine FIeabane;Medicine Terminalia;Shortscape Fleabane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1,2,3,4,5,6-(1)?C?)BENZENE-1,2-DIOL
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-dihydroxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-dihydroxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
120-80-9
Role
alias
Source
TCMBank
Preferred
No
Name
120-80-9
Role
alias
Source
HERB_v2
Preferred
No
Name
120-80-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
12385-08-9
Role
alias
Source
TCMBank
Preferred
No
Name
135011_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
16474-89-8
Role
alias
Source
TCMBank
Preferred
No
Name
16474-90-1
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
37349-32-9
Role
alias
Source
TCMBank
Preferred
No
Name
430749_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AB-131/40235236
Role
alias
Source
TCMBank
Preferred
No
Name
ACM19481108
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-03995
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-108194
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0471401
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, o-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Brenzcatechin
Role
alias
Source
TCMBank
Preferred
No
Name
C00090
Role
alias
Source
TCMBank
Preferred
No
Name
C01785
Role
alias
Source
TCMBank
Preferred
No
Name
C15571
Role
alias
Source
TCMBank
Preferred
No
Name
C3561_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
C9510_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
C9593_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
CAQ
Role
alias
Source
TCMBank
Preferred
No
Name
CATECHOL
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 741
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18135
Role
alias
Source
TCMBank
Preferred
No
Name
CI 76500
Role
alias
Source
TCMBank
Preferred
No
Name
CI Oxidation Base 26
Role
alias
Source
TCMBank
Preferred
No
Name
Catechin (phenol)
Role
alias
Source
TCMBank
Preferred
No
Name
Catechol (phenol)
Role
alias
Source
TCMBank
Preferred
No
Name
Catechol-UL-14C
Role
alias
Source
TCMBank
Preferred
No
Name
Catechol-pyrocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
Durafur Developer CFouramine PCH
Role
alias
Source
TCMBank
Preferred
No
Name
Durafur developer C
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-427-5
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100280
Role
alias
Source
TCMBank
Preferred
No
Name
Fouramine PCH
Role
alias
Source
TCMBank
Preferred
No
Name
Fourrine 68
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 1436
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8
Role
alias
Source
TCMBank
Preferred
No
Name
Katechol [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-C-9510
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000280
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015283-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091262-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C55856
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 1573
Role
alias
Source
TCMBank
Preferred
No
Name
Oxyphenic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Pelagol Grey C
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalhydroquinone
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrocatechine
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrocatechinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrocatechinic acidPyrocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrokatechin [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrokatechol [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
ST5214346
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QR BQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00330145
Role
alias
Source
TCMBank
Preferred
No
Name
benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzene-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
c0097
Role
alias
Source
TCMBank
Preferred
No
Name
catechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
catechol
Role
alias
Source
HERB_v2
Preferred
No
Name
nchembio801-comp10
Role
alias
Source
TCMBank
Preferred
No
Name
o-Benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
o-Benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Dihydroxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Dihydroxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
o-Dioxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
o-Diphenol
Role
alias
Source
TCMBank
Preferred
No
Name
o-Hydroquinone
Role
alias
Source
TCMBank
Preferred
No
Name
o-Hydroxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
o-Phenylenediol
Role
alias
Source
TCMBank
Preferred
No
Name
ortho-Benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
ortho-Dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
ortho-Dioxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
ortho-Hydroquinone
Role
alias
Source
TCMBank
Preferred
No
Name
ortho-Hydroxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
ortho-Phenylenediol
Role
alias
Source
TCMBank
Preferred
No
Name
pyrocatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
pyrocatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
pyrocatechin
Role
alias
Source
TCMBank
Preferred
No
Name
pyrocatechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
pyrocatechol
Role
alias
Source
HERB_v2
Preferred
No
Name
pyrocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
pyrocatechol-ul-14C
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
Name
Pyrocatechol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1,2-Benzenediol丝瓜子;诃子;儿茶钩藤;大枣;葡萄;桃;香丝草;亮叶桦皮;连香树;月季花;莲子;西番莲;亮叶桦皮;香丝草;诃子;灯盏细辛草果邻苯二酚SI GUA ZIAmomum tsao-ko CrevostSuakwa Vegetablesponge Seed;Medicine Terminalia ;Gambier GambirpIant ;Chinese Date;European Grape;Peach;Bona Conyza;Shiningleaf Birch Bark ;Katsura-tree;YUE JI HUA;Hindu Lotus Seed ;Passionflower;Shiningleaf Birch Bark;Argentine FIeabane;Medicine Terminalia;Shortscape Fleabane(1,2,3,4,5,6-(1)?C?)BENZENE-1,2-DIOL1,2-dihydroxybenzene120-80-912385-08-9135011_SIAL16474-89-816474-90-12-hydroxyphenol37349-32-9430749_ALDRICHAB-131/40235236ACM19481108AI3-03995AIDS-108194BRN 0471401Benzene, o-dihydroxy-BrenzcatechinC00090C01785C15571C3561_SIALC9510_SIALC9593_SIGMACAQCCRIS 741CHEBI:18135CI 76500CI Oxidation Base 26Catechin (phenol)Catechol (phenol)Catechol-UL-14CCatechol-pyrocatecholDurafur Developer CFouramine PCHDurafur developer CEINECS 204-427-5EU-0100280Fouramine PCHFourrine 68HSDB 1436InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8Katechol [Czech]Lopac-C-9510Lopac0_000280NCGC00015283-01NCGC00091262-01NCI-C55856NSC 1573Oxyphenic acidPelagol Grey CPhthalhydroquinonePyrocatechinePyrocatechinic acidPyrocatechinic acidPyrocatecholPyrokatechin [Czech]Pyrokatechol [Czech]ST5214346WLN: QR BQZINC00330145benzene-1,2-diolbenzenediolc0097nchembio801-comp10o-Benzenediolo-Dihydroxybenzeneo-Dioxybenzeneo-Diphenolo-Hydroquinoneo-Hydroxyphenolo-Phenylenediolortho-Benzenediolortho-Dihydroxybenzeneortho-Dioxybenzeneortho-Hydroquinoneortho-Hydroxyphenolortho-Phenylenediolpyrocatechinpyrocatecholpyrocatechol-ul-14C16.化湿药(9-9)dampness-resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
120-80-937349-32-9
Hit
C1221
Herb
HBIN000735HBIN019948HBIN037886HBIN038183HBIN041389
Npass
NPC204932
Tcmid
329413318359963719040318
Tcmsp
MOL000089
Sym Map
SMIT00011SMIT20090SMIT26356
Tcm Id
5845
Pub Chem
289
Tcmbank
TCMBANKIN012063TCMBANKIN053429TCMBANKIN058288TCMBANKIN010027
Itcmdb Generated
ITX-INGREDIENT-2DD8FA4BCA62ITX-INGREDIENT-3FC886A3E9EDITX-INGREDIENT-FC493F35C2A6ITX-INGREDIENT-417A704E49CDITX-INGREDIENT-BC5B2A570113
Attributes
Merged source attributes and domain-specific metadata.
Ic
2
Jx
3.04824
Jy
3.1631
Bic
0.57812
Cic
1
Phi
1.28159
Sic
0.66666
Log D
1.339
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
1.346
Chi 0
5.98312
Chi 1
3.80453
Chi 2
3.23902
In Ch I
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
Mol Wt
110.112
Pmi X
21.55122.536
Energy
1414.03
Sc 3 C
2
Sc 3 P
11
Smiles
C1=CC=C(C(=C1)O)Oc1([H])c([H])c(O[H])c(O[H])c([H])c1[H]c1(c([H])c([H])c([H])c([H])c1O[H])O[H]
Zagreb
36
37 Flag
37
Chi 3 C
0.4714
Chi 3 P
2.54033
Chi V 0
4.20382
Chi V 1
2.27456
Chi V 2
1.48871
C Count
6
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.4876
Mol Log P
1.097799999999999
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
29.446
Chi 3 Ch
0
Dipole X
-0.778920.76863
Dipole Y
-0.449820.44367
Dipole Z
-0.00018-2e-05
Iac Mean
1.44881
In Ch Ikey
YCIMNLLNPGFGHC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.86070129.8607010829.861
Suppress
0
Tcm Name
丝瓜子;诃子;儿茶钩藤;大枣;葡萄;桃;香丝草;亮叶桦皮;连香树;月季花;莲子;西番莲;亮叶桦皮;香丝草;诃子;灯盏细辛草果邻苯二酚
Admet Bbb
-0.397
Chi V 3 C
0.12909
Chi V 3 P
0.88173
Es Sum D O
0
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
0
Hbd Count
2
Iac Total
20.2834
Jurs Rasa
0.610710.614
Jurs Rncg
0.40062
Jurs Rncs
18.715518.8872
Jurs Rpcg
0.5
Jurs Rpcs
3.74365
Jurs Rpsa
0.385990.38928
Jurs Sasa
244.276244.409
Jurs Tasa
149.263149.988
Jurs Tpsa
94.288695.1458
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
32.345832.4228
Shadow Xz
17.8112
Shadow Yz
16.314116.3147
Shadow Nu
2.013772.01378
Tcm Name2
SI GUA ZI
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/16.化湿药(9-9)/草果/Structure/catechol.mol2/TCM_database/2003_3d_all/1252.mol2
Reference
1, 2, 6
Chi V 3 Ch
0
Dipole Mag
0.88750.89946
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
17.338
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.28005
Kappa 2 Am
1.94178
Kappa 3 Am
1.06377
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.147
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.153
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-214.81-215.909
Jurs Dpsa 3
41.336841.6387
Jurs Fnsa 1
0.939680.94169
Jurs Fnsa 2
-0.84011-0.84191
Jurs Fnsa 3
-0.16312-0.16447
Jurs Fpsa 1
0.05830.06031
Jurs Fpsa 2
0.01180.01221
Jurs Fpsa 3
0.00590.0061
Jurs Pnsa 1
229.543230.159
Jurs Pnsa 2
-205.219-205.769
Jurs Pnsa 3
-39.8451-40.1959
Jurs Ppsa 1
14.2514.7331
Jurs Ppsa 3
1.442821.49173
Jurs Wnsa 1
56.07256.2529
Jurs Wnsa 2
-50.13-50.2918
Jurs Wnsa 3
-9.73322-9.82424
Jurs Wpsa 1
3.482833.59894
Jurs Wpsa 3
0.352630.36439
Num Pi Bonds
0
Tcm Name En
Amomum tsao-ko CrevostSuakwa Vegetablesponge Seed;Medicine Terminalia ;Gambier GambirpIant ;Chinese Date;European Grape;Peach;Bona Conyza;Shiningleaf Birch Bark ;Katsura-tree;YUE JI HUA;Hindu Lotus Seed ;Passionflower;Shiningleaf Birch Bark;Argentine FIeabane;Medicine Terminalia;Shortscape Fleabane
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
41.631
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
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
2
Num H Donors
2
Admet Alog P98
1.345
Admet Ext Ppb
-3.90786
Drug Likeness
0.491
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
0
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
2
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.357241.35964
Shadow Xyfrac
0.762210.76405
Shadow Xzfrac
0.76507
Shadow Yzfrac
0.77419
Strain Energy
14.5114.54
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
110.037
Molecular Sasa
266.922
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.846996.847
Shadow Ylength
6.197636.19786
Shadow Zlength
3.400063.40007
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C(=C1)O)O
Molecular Savol
236.654
Molecule Weight
110.12
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.79424
Admet Solubility
-0.775
Canonical Smiles
C1=CC=C(C(=C1)O)O
Herb Alias Names
pyrocatecholcatechol120-80-91,2-dihydroxybenzenebenzene-1,2-diolpyrocatechin2-hydroxyphenolo-Benzenediolo-Dihydroxybenzene
Minimized Energy
-0.51
Molecular Volume
8383.69
Molecular Weight
110.11 g/mol110.111
Molecule Formula
C6H6O2
Num Macro Chains
0
Molecular Formula
C6H6O2
Molecular Formula
C6H6O2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.527
Admet Ext Hepatotoxic
-1.30391
Admet Unknown Alog P98
0
Molecular Surface Area
114.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.328
Admet Ext Ppb Applicability#Md
9.14567
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4397
Admet Ext Ppb Applicability#Mdpvalue
0.993966
Molecular Fractional Polar Surface Area
0.353
Admet Ext Hepatotoxic Applicability#Md
7.82094
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009468
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.926701