Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 8Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5502
- Core Entity Id
- 9307
- Source Entity Count
- 1
- Preferred Name
- Beta-ionone
- Name En
- Pubchem Id
- 638014
- Smiles Canonical
- CC(=O)/C=C/C1=C(C)CCCC1(C)C
- Molecular Formula
- C13H20O
- Molecular Weight
- 192.3020
- Inchikey
- PSQYTAPXSHCGMF-BQYQJAHWSA-N
- Inchi
- InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
- Isomeric Smiles
- CC1=C(C(CCC1)(C)C)/C=C/C(=O)C
- Cas Id
- 14901-07-6
- Ob Score
- 20.6324
- Mol Logp
- 3.6582
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6100
- Polar Surface Area
- 17.0700
- Molecular Volume
- 184.5300
- Alogp
- 3.3550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-(2,6,6- trimethyl- 1- cyclohexen- 1- yl)- 3-buten-2- one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-Ionone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-ionone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-ionone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Ionone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
木香;枸杞子;杏仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
甘松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nardostachys chinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common AuckIandia (Costustoot)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
GAN SONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3E)-4-(2,2,6-TRIMETHYLCYCLOHEXYL)BUT-3-EN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-4-(2,2,6-trimethylcyclohexyl)but-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-beta-Ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-beta-Ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Ionene
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Ionone
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Ionone isomer # 1
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Ionone isomer # 2
Role
alias
Source
TCMBank
Preferred
No
Name
14901-07-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
14901-07-6
Role
alias
Source
TCMBank
Preferred
No
Name
14901-07-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)
Role
alias
Source
TCMBank
Preferred
No
Name
35031-06-2
Role
alias
Source
TCMBank
Preferred
No
Name
36208-32-9
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,2,6-Trimethylcyclohexyl)-3-buten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,6,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2,6,6-Trimethyl-2(1)-cyclohexen-1-yl)-3-buten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2,6,6-Trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
58180_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
79-77-6
Role
alias
Source
HERB_v2
Preferred
No
Name
79-77-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
79-77-6
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O5BV0
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-032326
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-0321
Role
alias
Source
TCMBank
Preferred
No
Name
BETA-IONONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
BETA-IONONE
Role
alias
Source
HERB_v2
Preferred
No
Name
C12287
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6249
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydroionone
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 238-969-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 252-325-4
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 252-912-5
Role
alias
Source
TCMBank
Preferred
No
Name
I12603_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
IONONE, BETA
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7
Role
alias
Source
TCMBank
Preferred
No
Name
LS-47337
Role
alias
Source
TCMBank
Preferred
No
Name
LS-871
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 402758
Role
alias
Source
TCMBank
Preferred
No
Name
NSC46137
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL813341
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL813343
Role
alias
Source
TCMBank
Preferred
No
Name
ST5306954
Role
alias
Source
TCMBank
Preferred
No
Name
W259500_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W259519_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: L6UTJ A1U1V1 B1 F1 F1
Role
alias
Source
TCMBank
Preferred
No
Name
YJRODKCOICMRBO-BQYQJAHWSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03881456
Role
alias
Source
TCMBank
Preferred
No
Name
b-ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
b-ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Cyclocitrylideneacetone
Role
alias
Source
TCMBank
Preferred
No
Name
e-4-(2,6,6-trimethyl-cyclohexyl)-but-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
trans-.beta.-Ionone
Role
alias
Source
TCMBank
Preferred
No
Name
trans-beta-Ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-beta-Ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
β- Ionone
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-(2,6,6- trimethyl- 1- cyclohexen- 1- yl)- 3-buten-2- one4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one木香;枸杞子;杏仁甘松MU XIANGNardostachys chinensisCommon AuckIandia (Costustoot)GAN SONG(3E)-4-(2,2,6-TRIMETHYLCYCLOHEXYL)BUT-3-EN-2-ONE(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one(E)-4-(2,2,6-trimethylcyclohexyl)but-3-en-2-one(E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one(E)-beta-Ionone(Z)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one.beta.-Ionene.beta.-Ionone.beta.-Ionone isomer # 1.beta.-Ionone isomer # 214901-07-63-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)35031-06-236208-32-94-(2,2,6-Trimethylcyclohexyl)-3-buten-2-one4-(2,6,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one4-(2,6,6-Trimethyl-2(1)-cyclohexen-1-yl)-3-buten-2-one4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one4-(2,6,6-Trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one58180_FLUKA79-77-6AC1O5BV0AIDS-032326BB_NC-0321C12287CCRIS 6249DihydroiononeEINECS 238-969-9EINECS 252-325-4EINECS 252-912-5I12603_ALDRICHIONONE, BETAInChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7LS-47337LS-871NSC 402758NSC46137SCHEMBL813341SCHEMBL813343ST5306954W259500_ALDRICHW259519_ALDRICHWLN: L6UTJ A1U1V1 B1 F1 F1YJRODKCOICMRBO-BQYQJAHWSA-NZINC03881456b-iononebeta-Cyclocitrylideneacetonee-4-(2,6,6-trimethyl-cyclohexyl)-but-3-en-2-onetrans-.beta.-Iononetrans-beta-Iononeβ- Ionone5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
14901-07-635031-06-2
Hit
C0716
Herb
HBIN008348HBIN009862HBIN018164
Npass
NPC126853NPC295777
Tcmid
111202395034403408764087740878
Tcmsp
MOL002363
Sym Map
SMIT01955SMIT04619SMIT15960
Tcm Id
124761247712478124791248012481144521445314840148411484215328153291533021878218796276
Pub Chem
6380146431122
Tcmbank
TCMBANKIN049148TCMBANKIN056191TCMBANKIN059716
Itcmdb Generated
ITX-INGREDIENT-7FCBFB59A2F1
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.95021
Jx
2.94112
Jy
2.96785
Bic
0.72177
Cic
0.85714
Phi
3.30283
Sic
0.77487
Log D
3.355
Sc 0
14
Sc 1
14
Sc 2
20
Alog P
3.355
Chi 0
10.7676
Chi 1
6.43235
Chi 2
6.43578
In Ch I
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
Mol Wt
192.302
Pmi X
55.069655.1717
Energy
8.939.15
Sc 3 C
7
Sc 3 P
22
Smiles
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(\C([H])=C([H])\C(=O)C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])C1([H])[H]C1([H])([H])C(C([H])([H])[H])=C(\C([H])=C([H])\C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H]CC1=C(C(CCC1)(C)C)C=CC(=O)C
Zagreb
68
37 Flag
37
Chi 3 C
1.81227
Chi 3 P
4.22625
Chi V 0
9.68426
Chi V 1
5.32191
Chi V 2
4.87542
C Count
13
Kappa 1
12.0714
Kappa 2
4.67999
Kappa 3
3.27272
Mol Log P
3.658200000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
61.897
Chi 3 Ch
0
Dipole X
-0.36681-2.73008
Dipole Y
-1.93183-3.32397
Dipole Z
-0.00355-0.04498
Iac Mean
1.13027
In Ch Ikey
PSQYTAPXSHCGMF-BQYQJAHWSA-N
Is Chiral
0
Ob Score
20.63241193
Suppress
1
Tcm Name
木香;枸杞子;杏仁甘松
Admet Bbb
0.609
Chi V 3 C
1.3239
Chi V 3 P
3.02717
Es Sum D O
10.894
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
1
Hbd Count
0
Iac Total
38.4295
Jurs Rasa
0.885090.88772
Jurs Rncg
0.38178
Jurs Rncs
16.28116.7719
Jurs Rpcg
1
Jurs Rpcs
7.728837.97036
Jurs Rpsa
0.112270.1149
Jurs Sasa
379.815382.308
Jurs Tasa
337.171338.378
Jurs Tpsa
42.644243.9299
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
56.717556.7741
Shadow Xz
39.976940.0653
Shadow Yz
29.636729.6739
Shadow Nu
1.997311.99798
Tcm Name2
MU XIANGNardostachys chinensis
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/4298.mol2/TCM_database/5.理气药(22-22)/甘松/Nardostachys chinensis/Structures/beta-ionone.mol2
Reference
2660
Chi V 3 Ch
0
Dipole Mag
3.344433.34444
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.226
Kappa 2 Am
4.11896
Kappa 3 Am
2.82094
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
3.697
Es Sum Dss C
2.934
Es Sum S Ch3
8.299
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-364.357-366.367
Jurs Dpsa 3
26.055626.6175
Jurs Fnsa 1
0.979150.97965
Jurs Fnsa 2
-0.75695-0.75734
Jurs Fnsa 3
-0.06551-0.06646
Jurs Fpsa 1
0.020340.02084
Jurs Fpsa 2
0.003090.00317
Jurs Fpsa 3
0.003090.00317
Jurs Pnsa 1
372.086374.338
Jurs Pnsa 2
-287.647-289.387
Jurs Pnsa 3
-24.8797-25.4049
Jurs Ppsa 1
7.728837.97036
Jurs Ppsa 3
1.175841.21259
Jurs Wnsa 1
141.324143.112
Jurs Wnsa 2
-109.252-110.635
Jurs Wnsa 3
-9.44969-9.71251
Jurs Wpsa 1
2.935523.04713
Jurs Wpsa 3
0.44660.46358
Num Pi Bonds
0
Tcm Name En
Common AuckIandia (Costustoot)GAN SONG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
17.3
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.679
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0.244
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.355
Admet Ext Ppb
4.77268
Drug Likeness
0.61
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
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
Es Count S Ch3
4
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
20
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.052712.05527
Shadow Xyfrac
0.603170.60401
Shadow Xzfrac
0.621890.62371
Shadow Yzfrac
0.629720.63054
Strain Energy
1.891.91
Es Count Ss Ch2
3
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
192.151
Molecular Sasa
397.465
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.328911.331
Shadow Ylength
8.295438.30015
Shadow Zlength
5.670165.67311
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=O)C
Molecular Savol
341.857
Molecule Weight
192.3|192.33
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.14152
Admet Solubility
-4.026
Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=O)C
Herb Alias Names
BETA-IONONE79-77-614901-07-6(E)-beta-Iononetrans-beta-Ionone4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-oneb-ionone4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one(E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Minimized Energy
7.027.26
Molecular Volume
184.53185.9
Molecular Weight
192.297192.3 g/mol
Molecule Formula
C13H20O
Num Macro Chains
0
Molecular Formula
C13H20O
Molecular Formula
C13H20O
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1955.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.786
Admet Ext Hepatotoxic
-6.57562
Admet Unknown Alog P98
0
Molecular Surface Area
246.6
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.109
Admet Ext Ppb Applicability#Md
8.55214
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.1592
Admet Ext Ppb Applicability#Mdpvalue
0.999636
Molecular Fractional Polar Surface Area
0.069
Admet Ext Hepatotoxic Applicability#Md
8.03415
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.333928
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.87703