Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26171
- Core Entity Id
- 32280
- Source Entity Count
- 1
- Preferred Name
- Methylbutenol
- Name En
- Pubchem Id
- 8257
- Smiles Canonical
- CC(C)(C=C)O
- Molecular Formula
- C5H10O
- Molecular Weight
- 86.1340
- Inchikey
- HNVRRHSXBLFLIG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
- Isomeric Smiles
- CC(C)(C=C)O
- Cas Id
- 115-18-4
- Ob Score
- 54.5780
- Mol Logp
- 0.9433
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4710
- Polar Surface Area
- 20.2300
- Molecular Volume
- 81.9700
- Alogp
- 0.8410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methylbutenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylbutenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylbutenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,1-Dimethylallyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1-Dimethylallyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
115-18-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
115-18-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2-METHYL-3-BUTEN-2-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-METHYL-3-BUTEN-2-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylbut-3-en-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylbut-3-en-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Buten-2-ol, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Buten-2-ol, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-3-methyl-1-butene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-3-methyl-1-butene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-3-methylbutene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-3-methylbutene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-1-buten-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-1-buten-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
isoprenyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
isoprenyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylbut-3-En-2-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
防风; 啤酒花;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FANG FENG ;PI JIU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Divaricate Saposhnikovia; European Hop FemaIe-fIower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Methyl-3-Buten-2-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl-3-buten-2-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
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
Name
1, 1-Dimethyl-2-propenol
Role
alias
Source
TCMBank
Preferred
No
Name
1, 1-Dimethylallyl alcohol1,1-Dimethylallyl alchol
Role
alias
Source
TCMBank
Preferred
No
Name
1,1-Dimethyl-2-propanol
Role
alias
Source
TCMBank
Preferred
No
Name
1,1-Dimethyl-2-propen-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
1,1-Dimethyl-2-propenyl alcoho
Role
alias
Source
TCMBank
Preferred
No
Name
1,1-Dimethylallyl alchol
Role
alias
Source
TCMBank
Preferred
No
Name
1,1-dimethyl-2-propenyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
1-Buten-3-ol, 3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1-dimethyl-2-propenol
Role
alias
Source
TCMBank
Preferred
No
Name
1-dimethylallyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
136816_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-2-hydroxy-3-butene
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-3-buten-2-ol, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-3-buten-2-ol, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-3-buten-2-yl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-3-butene-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-2-methyl-3-butene
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-but-3-en-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-methylbut-3-ene-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-vinyl-2-propanol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Butyn-2-ol, 2-methyl- (8CI,9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-1-butene-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-buten-(1)-ol-(3)
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-buten-(1)-ol-(3) [German]
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-3-methylbut-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-methyl-3-hydroxybut-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-methyl-buten-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylbut-1-en-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-02132 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
66090_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
7316AF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1QLP
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1NNW
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q718W
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1C7AH
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-23122
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS009156785
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22741
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-16850
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1698263
Role
alias
Source
TCMBank
Preferred
No
Name
C21402
Role
alias
Source
TCMBank
Preferred
No
Name
C5H10O
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-115-18-4
Role
alias
Source
TCMBank
Preferred
No
Name
CH2=CHC(CH3)2OH
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:132752
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-29489
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H5270
Role
alias
Source
TCMBank
Preferred
No
Name
DB-060705
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_27471
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_47471
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3047471
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethylvinylcarbinol
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethylvinylmethanol
Role
alias
Source
TCMBank
Preferred
No
Name
EC 204-068-4
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-068-4
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0612937
Role
alias
Source
TCMBank
Preferred
No
Name
HNVRRHSXBLFLIG-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
I14-17405
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp001113
Role
alias
Source
TCMBank
Preferred
No
Name
KB-68998
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000UWF
Role
alias
Source
TCMBank
Preferred
No
Name
KSC175E7B
Role
alias
Source
TCMBank
Preferred
No
Name
LS-47240
Role
alias
Source
TCMBank
Preferred
No
Name
M0178
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5809739830
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00004470
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-792-058
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00357265-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC15977
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-034118
Role
alias
Source
TCMBank
Preferred
No
Name
SH64HE46L9
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-73566
Role
alias
Source
TCMBank
Preferred
No
Name
TR-034118
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0020327
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303823
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-SH64HE46L9
Role
alias
Source
TCMBank
Preferred
No
Name
Vinyldimethylcarbinol
Role
alias
Source
TCMBank
Preferred
No
Name
W503908_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01733761
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1733761
Role
alias
Source
TCMBank
Preferred
No
Name
alpha,alpha-Dimethylallyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
methyl-3-buten-2-ol, 2-
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,1-Dimethylallyl alcohol115-18-42-METHYL-3-BUTEN-2-OL2-Methylbut-3-en-2-ol3-Buten-2-ol, 2-methyl-3-Hydroxy-3-methyl-1-butene3-Hydroxy-3-methylbutene3-Methyl-1-buten-3-olisoprenyl alcohol防风; 啤酒花;FANG FENG ;PI JIU HUADivaricate Saposhnikovia; European Hop FemaIe-fIower花椒Zanthoxylum schinifoliumPricklyash peel17.温里药(11-13)interior-warming medicinal1, 1-Dimethyl-2-propenol1, 1-Dimethylallyl alcohol1,1-Dimethylallyl alchol1,1-Dimethyl-2-propanol1,1-Dimethyl-2-propen-1-ol1,1-Dimethyl-2-propenyl alcoho1,1-Dimethylallyl alchol1,1-dimethyl-2-propenyl alcohol1-Buten-3-ol, 3-methyl-1-dimethyl-2-propenol1-dimethylallyl alcohol136816_ALDRICH2-Methyl-2-hydroxy-3-butene2-Methyl-3-buten-2-ol, 98%2-Methyl-3-buten-2-ol, analytical standard2-Methyl-3-buten-2-yl alcohol2-Methyl-3-butene-2-ol2-hydroxy-2-methyl-3-butene2-methyl-but-3-en-2-ol2-methylbut-3-ene-2-ol2-vinyl-2-propanol3-Butyn-2-ol, 2-methyl- (8CI,9CI)3-Methyl-1-butene-3-ol3-Methyl-buten-(1)-ol-(3)3-Methyl-buten-(1)-ol-(3) [German]3-hydroxy-3-methylbut-1-ene3-methyl-3-hydroxybut-1-ene3-methyl-buten-3-ol3-methylbut-1-en-3-ol4-01-00-02132 (Beilstein Handbook Reference)66090_FLUKA7316AFAC1L1QLPAC1Q1NNWAC1Q718WACMC-1C7AHAI3-23122AKOS009156785AN-22741ANW-16850BRN 1698263C21402C5H10OCAS-115-18-4CH2=CHC(CH3)2OHCHEBI:132752CJ-29489CTK0H5270DB-060705DSSTox_CID_27471DSSTox_GSID_47471DTXSID3047471DimethylvinylcarbinolDimethylvinylmethanolEC 204-068-4EINECS 204-068-4FT-0612937HNVRRHSXBLFLIG-UHFFFAOYSA-NI14-17405InChI=1/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3HJsp001113KB-68998KS-00000UWFKSC175E7BLS-47240M0178MCULE-5809739830MFCD00004470MolPort-001-792-058NCGC00357265-01NSC15977RTR-034118SH64HE46L9STOCK1N-73566TR-034118TRA0020327Tox21_303823UNII-SH64HE46L9VinyldimethylcarbinolW503908_ALDRICHZINC01733761ZINC1733761alpha,alpha-Dimethylallyl alcoholmethyl-3-buten-2-ol, 2-
Cross References
Trusted external identifiers retained for this final record.
Cas
115-18-4
Herb
HBIN035120HBIN005965HBIN006028
Npass
NPC65611
Tcmid
1416923403
Tcmsp
MOL002480
Sym Map
SMIT01735SMIT04705SMIT16540
Tcm Id
8578
Pub Chem
8257
Tcmbank
TCMBANKIN054359TCMBANKIN053787TCMBANKIN059095
Etcm Ingredient
2-methyl-3-buten-2-ol
Itcmdb Generated
ITX-INGREDIENT-D2F757A39044ITX-INGREDIENT-7632C5587C85ITX-INGREDIENT-C55B123163EE
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.79248
Jx
3.36155
Jy
3.47352
Bic
0.69342
Cic
0.79248
Phi
1.36168
Sic
0.69342
Log D
0.841
Sc 0
6
Sc 1
5
Sc 2
7
Type
Other ingredients
Alog P
0.841
Chi 0
5.2071
Chi 1
2.56066
Chi 2
2.91421
In Ch I
InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
Mol Wt
86.134
Pmi X
10.2091
Cas Id
115-18-4
Energy
83.47
Sc 3 C
4
Sc 3 P
3
Smiles
C([H])([H])=C([H])C(O[H])(C([H])([H])[H])C([H])([H])[H]
Zagreb
24
37 Flag
37
Chi 3 C
1.56066
Chi 3 P
1.06066
Chi V 0
4.23167
Chi V 1
1.92053
Chi V 2
1.85778
C Count
5
Kappa 1
6
Kappa 2
1.63265
Kappa 3
5.33333
Mol Log P
0.9433
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
26.479
Chi 3 Ch
0
Dipole X
-0.05063
Dipole Y
0.21869
Dipole Z
0.31934
Iac Mean
1.19819
In Ch Ikey
HNVRRHSXBLFLIG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
54.57854.57829947
Suppress
0
Tcm Name
防风; 啤酒花;
Admet Bbb
-0.224
Chi V 3 C
0.77048
Chi V 3 P
0.49953
Es Sum D O
0
Es Sum T N
0
E Adj Equ
24.7397
E Adj Mag
53.303
Hba Count
0
Hbd Count
0
Iac Total
19.1711
Jurs Rasa
0.84308
Jurs Rncg
0.63035
Jurs Rncs
22.0179
Jurs Rpcg
1
Jurs Rpcs
14.7331
Jurs Rpsa
0.15691
Jurs Sasa
222.595
Jurs Tasa
187.666
Jurs Tpsa
34.9296
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
26.6071
Shadow Xz
20.3621
Shadow Yz
16.9404
Shadow Nu
1.64563
Tcm Name2
FANG FENG ;PI JIU HUA
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/5511.mol2
Reference
2, 1217
Chi V 3 Ch
0
Dipole Mag
0.39034
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
8.708
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.69999
Kappa 2 Am
1.43334
Kappa 3 Am
5.07036
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.381
Es Sum Dds N
0
Es Sum Ds Ch
1.493
Es Sum Dss C
0
Es Sum S Ch3
3.361
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-193.129
Jurs Dpsa 3
24.9086
Jurs Fnsa 1
0.93381
Jurs Fnsa 2
-0.57233
Jurs Fnsa 3
-0.10681
Jurs Fpsa 1
0.06618
Jurs Fpsa 2
0.00509
Jurs Fpsa 3
0.00509
Jurs Pnsa 1
207.862
Jurs Pnsa 2
-127.396
Jurs Pnsa 3
-23.7753
Jurs Ppsa 1
14.7331
Jurs Ppsa 3
1.13328
Jurs Wnsa 1
46.2692
Jurs Wnsa 2
-28.3577
Jurs Wnsa 3
-5.29228
Jurs Wpsa 1
3.27952
Jurs Wpsa 3
0.25226
Num Pi Bonds
0
Tcm Name En
Divaricate Saposhnikovia; European Hop FemaIe-fIower
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
20.815
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
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
-0.695
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
0.841
Admet Ext Ppb
-4.199
Drug Likeness
0.471
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
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
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.38857
Shadow Xyfrac
0.65142
Shadow Xzfrac
0.70476
Shadow Yzfrac
0.68253
Strain Energy
1.01
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
86.0732
Molecular Sasa
248.224
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.89535
Shadow Ylength
5.92343
Shadow Zlength
4.19009
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(C)(C=C)O
Molecular Savol
214.998
Molecule Weight
86.15
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.35472
Admet Solubility
-0.443
Canonical Smiles
CC(C)(C=C)O
Herb Alias Names
2-METHYL-3-BUTEN-2-OL115-18-42-Methylbut-3-en-2-ol3-Buten-2-ol, 2-methyl-3-Hydroxy-3-methylbuteneisoprenyl alcohol1,1-Dimethylallyl alcohol3-Hydroxy-3-methyl-1-butene3-Methyl-1-buten-3-ol
Minimized Energy
82.46
Molecular Weight
86.070
Molecular Volume
81.97
Molecular Weight
86.1323
Molecule Formula
C5H10O
Num Macro Chains
0
Molecular Formula
C5H10O
Molecular Formula
C5H10O
Molecular Formula
C5H10O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.801
Admet Ext Hepatotoxic
-4.03462
Admet Unknown Alog P98
0
Molecular Surface Area
126.63
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.21
Admet Ext Ppb Applicability#Md
10.0935
Fda Maximum Daily Dose (Fdamdd)
0.021
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.2122
Admet Ext Ppb Applicability#Mdpvalue
0.881008
Molecular Fractional Polar Surface Area
0.159
Admet Ext Hepatotoxic Applicability#Md
7.17248
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.085049
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.991006
Quantitative Estimate Of Drug Likeness（Qed）
0.471