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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 7Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22108
- Core Entity Id
- 27758
- Source Entity Count
- 1
- Preferred Name
- Indole-3-acetonitrile
- Name En
- Pubchem Id
- 351795
- Smiles Canonical
- C1=CC=C2C(=C1)C(=CN2)CC#N
- Molecular Formula
- C10H8N2
- Molecular Weight
- 156.1880
- Inchikey
- DMCPFOBLJMLSNX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=CN2)CC#N
- Cas Id
- Ob Score
- Mol Logp
- 2.2340
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6750
- Polar Surface Area
- 39.5800
- Molecular Volume
- 122.4500
- Alogp
- 2.0370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Indole-3-acetonitrile
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Indole-3-acetonitrile
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
indole-3-acetonitrile
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1H-Indole-3-acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indole-3-acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1H-indol-3-yl)acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1H-indol-3-yl)acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Cyanomethyl)indole
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Cyanomethyl)indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Indoleacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Indoleacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Indolylacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Indolylacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
771-51-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
771-51-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Indoleacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
Indoleacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indolylacetonitril
Role
alias
Source
HERB_v2
Preferred
No
Name
Indolylacetonitril
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indolylacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
Indolylacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
indole-3-acetonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
凤仙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden Balsam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1H-Indole-3-acetonitrile2-(1H-indol-3-yl)acetonitrile3-(Cyanomethyl)indole3-Indoleacetonitrile3-Indolylacetonitrile771-51-7IndoleacetonitrileIndolylacetonitrilIndolylacetonitrile凤仙FENG XIANGarden Balsam
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030113
Npass
NPC279081
Tcmid
11025
Tcm Id
21200
Pub Chem
351795
Tcmbank
TCMBANKIN008336TCMBANKIN050889
Itcmdb Generated
ITX-INGREDIENT-795994D5F400
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02205
Jx
2.60449
Jy
2.65229
Bic
0.69923
Cic
0.5629
Phi
1.56325
Sic
0.84298
Log D
2.037
Sc 0
12
Sc 1
13
Sc 2
17
Alog P
2.037
Chi 0
8.3889
Chi 1
5.91501
Chi 2
4.83449
In Ch I
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
Mol Wt
156.188
Pmi X
28.1579
Energy
50.36
Sc 3 C
3
Sc 3 P
23
Smiles
C1=CC=C2C(=C1)C(=CN2)CC#N
Zagreb
60
Chi 3 C
0.46941
Chi 3 P
4.14108
Chi V 0
6.54107
Chi V 1
3.83541
Chi V 2
2.69438
Kappa 1
8.59171
Kappa 2
3.80622
Kappa 3
1.70132
Mol Log P
2.23398
Sc 3 Ch
0
Alog P Mr
47.431
Chi 3 Ch
0
Dipole X
0.00659
Dipole Y
-2.39482
Dipole Z
-0.00066
Iac Mean
1.36096
In Ch Ikey
DMCPFOBLJMLSNX-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
凤仙
Admet Bbb
-0.126
Chi V 3 C
0.24639
Chi V 3 P
1.94442
Es Sum D O
0
Es Sum T N
8.533
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
0
Hbd Count
1
Iac Total
27.2193
Jurs Rasa
0.91319
Jurs Rncg
0.37223
Jurs Rncs
10.4211
Jurs Rpcg
0.4327
Jurs Rpcs
9.92832
Jurs Rpsa
0.0868
Jurs Sasa
322.502
Jurs Tasa
294.506
Jurs Tpsa
27.9959
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
48.3216
Shadow Xz
31.1101
Shadow Yz
17.7452
Shadow Nu
3.28343
Tcm Name2
FENG XIAN
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/4268.mol2
Reference
6, 660,6660
Chi V 3 Ch
0
Dipole Mag
2.39482
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
2.142
Kappa 1 Am
6.9295
Kappa 2 Am
2.70713
Kappa 3 Am
1.09276
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
1
Es Sum Aa Ch
9.897
Es Sum Aa Nh
3.121
Es Sum Aaa C
2.251
Es Sum Aas C
1.077
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
-203.188
Jurs Dpsa 3
30.0954
Jurs Fnsa 1
0.81501
Jurs Fnsa 2
-0.57927
Jurs Fnsa 3
-0.08225
Jurs Fpsa 1
0.18498
Jurs Fpsa 2
0.02863
Jurs Fpsa 3
0.01107
Jurs Pnsa 1
262.845
Jurs Pnsa 2
-186.814
Jurs Pnsa 3
-26.5245
Jurs Ppsa 1
59.657
Jurs Ppsa 3
3.57088
Jurs Wnsa 1
84.7678
Jurs Wnsa 2
-60.2477
Jurs Wnsa 3
-8.5542
Jurs Wpsa 1
19.2395
Jurs Wpsa 3
1.15161
Num Pi Bonds
0
Tcm Name En
Garden Balsam
Admet Psa 2 D
37.99
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
1
Es Sum Ss Ch2
0.476
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
1
Admet Alog P98
2.037
Admet Ext Ppb
-5.04084
Drug Likeness
0.675
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
1
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
1
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
10
Organic Count
12
Rad Of Gyration
2.2519
Shadow Xyfrac
0.64233
Shadow Xzfrac
0.81944
Shadow Yzfrac
0.7745
Strain Energy
29.12
Es Count Ss Ch2
1
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
156.069
Molecular Sasa
332.045
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1649
Shadow Ylength
6.73792
Shadow Zlength
3.40037
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C(=CN2)CC#N
Molecular Savol
296.202
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.00134
Admet Solubility
-2.893
Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)CC#N
Herb Alias Names
3-Indoleacetonitrile771-51-72-(1H-indol-3-yl)acetonitrile3-Indolylacetonitrile1H-Indole-3-acetonitrile3-(Cyanomethyl)indoleIndolylacetonitrileIndoleacetonitrileIndolylacetonitril
Minimized Energy
21.24
Molecular Volume
122.45
Molecular Weight
156.18 g/mol
Num Macro Chains
0
Molecular Formula
C10H8N2
Molecular Formula
C10H8N2
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
78.4086
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.813
Admet Ext Hepatotoxic
-0.072154
Admet Unknown Alog P98
0
Molecular Surface Area
168.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
39.58
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.236
Admet Ext Ppb Applicability#Md
9.07653
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0587
Admet Ext Ppb Applicability#Mdpvalue
0.995471
Molecular Fractional Polar Surface Area
0.234
Admet Ext Hepatotoxic Applicability#Md
10.0337
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.019837
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.08367