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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39566
- Core Entity Id
- 74756
- Source Entity Count
- 1
- Preferred Name
- 1-imidazolylaceticacid
- Name En
- Pubchem Id
- 656129
- Smiles Canonical
- C1=CN(C=N1)CC(=O)O
- Molecular Formula
- C5H6N2O2
- Molecular Weight
- 126.1150
- Inchikey
- QAFBDRSXXHEXGB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)
- Isomeric Smiles
- C1=CN(C=N1)CC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0323
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6050
- Polar Surface Area
- 55.1200
- Molecular Volume
- 93.6300
- Alogp
- -0.5960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-imidazolylaceticacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-imidazolylaceticacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-imidazolylaceticacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Imidazoleacetic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Imidazoleacetic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-imidazol-1-ylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-imidazol-1-ylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-imidazole-1-acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-imidazole-1-acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1-Imidazolyl)acetic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1-Imidazolyl)acetic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1H-Imidazol-1-Yl)Acetic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1H-Imidazol-1-Yl)Acetic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-imidazol-1-ylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-imidazol-1-ylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
22884-10-2
Role
alias
Source
HERB_v2
Preferred
No
Name
22884-10-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Imidazol-1-yl-acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Imidazol-1-yl-acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Imidazole-1-acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Imidazole-1-acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Iminazolylacetic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coprinus Sporophore
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
咪唑-1-乙酸
Role
TCM_name
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Imidazoleacetic Acid1H-imidazol-1-ylacetic acid1H-imidazole-1-acetic acid2-(1-Imidazolyl)acetic Acid2-(1H-Imidazol-1-Yl)Acetic Acid2-imidazol-1-ylacetic acid22884-10-2Imidazol-1-yl-acetic acidImidazole-1-acetic acid1-Iminazolylacetic acidCoprinus Sporophore咪唑-1-乙酸
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002666HBIN002667
Tcmid
1099531304
Pub Chem
656129
Tcmbank
TCMBANKIN000250TCMBANKIN016245TCMBANKIN058432
Itcmdb Generated
ITX-INGREDIENT-9FF4326600A9
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72548
Jx
2.41718
Jy
2.62571
Bic
0.74796
Cic
0.44444
Phi
1.59751
Sic
0.85979
Log D
-1.747
Sc 0
9
Sc 1
9
Sc 2
11
Alog P
-0.596
Chi 0
6.69023
Chi 1
4.28769
Chi 2
3.78003
In Ch I
InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)
Mol Wt
126.115
Pmi X
13.5748
Energy
27.21
Sc 3 C
2
Sc 3 P
11
Smiles
C1=CN(C=N1)CC(=O)O
Zagreb
40
Chi 3 C
0.61237
Chi 3 P
2.27948
Chi V 0
4.68904
Chi V 1
2.46364
Chi V 2
1.62875
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2.38016
Mol Log P
-0.03230000000000016
Sc 3 Ch
0
Alog P Mr
29.994
Chi 3 Ch
0
Dipole X
-0.90334
Dipole Y
-0.1639
Dipole Z
-0.00058
Iac Mean
1.83226
In Ch Ikey
QAFBDRSXXHEXGB-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
咪唑-1-乙酸
Admet Bbb
-1.204
Chi V 3 C
0.16995
Chi V 3 P
0.87702
Es Sum D O
9.955
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
2
Hbd Count
0
Iac Total
27.4839
Jurs Rasa
0.51619
Jurs Rncg
0.30677
Jurs Rncs
16.5661
Jurs Rpcg
0.56129
Jurs Rpcs
5.6938
Jurs Rpsa
0.4838
Jurs Sasa
266.232
Jurs Tasa
137.428
Jurs Tpsa
128.803
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.2706
Shadow Xz
24.2098
Shadow Yz
14.3032
Shadow Nu
2.65078
Tcm Name2
GUI GAI
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/4252.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.91808
Es Sum Aa N
7.26
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.174
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.96755
Kappa 2 Am
2.4093
Kappa 3 Am
1.65484
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.005
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
0
Es Sum Dss C
-0.965
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
28.9132
Jurs Dpsa 3
45.1225
Jurs Fnsa 1
0.44569
Jurs Fnsa 2
-0.48048
Jurs Fnsa 3
-0.12986
Jurs Fpsa 1
0.5543
Jurs Fpsa 2
0.26987
Jurs Fpsa 3
0.03962
Jurs Pnsa 1
118.659
Jurs Pnsa 2
-127.919
Jurs Pnsa 3
-34.5729
Jurs Ppsa 1
147.573
Jurs Ppsa 3
10.5496
Jurs Wnsa 1
31.5909
Jurs Wnsa 2
-34.056
Jurs Wnsa 3
-9.2044
Jurs Wpsa 1
39.2885
Jurs Wpsa 3
2.80864
Num Pi Bonds
0
Tcm Name En
Coprinus Sporophore
Admet Psa 2 D
54.725
Es Count Aa N
2
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
-0.264
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
4
Num H Donors
1
Admet Alog P98
-0.596
Admet Ext Ppb
-8.32195
Drug Likeness
0.605
Es Count Aa Ch
3
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
0
Es Count Dss C
1
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
5
Organic Count
9
Rad Of Gyration
1.83933
Shadow Xyfrac
0.72127
Shadow Xzfrac
0.78743
Shadow Yzfrac
0.75396
Strain Energy
9.5
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
126.043
Molecular Sasa
291.889
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.02763
Shadow Ylength
5.57033
Shadow Zlength
3.40565
Admet Bbb Level
3
Isomeric Smiles
C1=CN(C=N1)CC(=O)O
Molecular Savol
259.088
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.97406
Admet Solubility
0.389
Canonical Smiles
C1=CN(C=N1)CC(=O)O
Herb Alias Names
22884-10-2Imidazol-1-yl-acetic acid2-(1H-Imidazol-1-Yl)Acetic Acid1H-imidazole-1-acetic acid1H-imidazol-1-ylacetic acidImidazole-1-acetic acidimidazol-1-ylacetic acid2-imidazol-1-ylacetic acid1-Imidazoleacetic Acid2-(1-Imidazolyl)acetic Acid
Minimized Energy
17.71
Molecular Volume
93.63
Molecular Weight
126.11 g/mol
Num Macro Chains
0
Molecular Formula
C5H6N2O2
Molecular Formula
C5H6N2O2
Num Rotatable Bonds
2
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
107.443
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.565
Admet Ext Hepatotoxic
-2.02259
Admet Unknown Alog P98
0
Molecular Surface Area
138.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.368
Admet Ext Ppb Applicability#Md
10.0084
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0171
Admet Ext Ppb Applicability#Mdpvalue
0.902649
Molecular Fractional Polar Surface Area
0.397
Admet Ext Hepatotoxic Applicability#Md
8.73981
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.589286