Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 58414
- Core Entity Id
- 101425
- Source Entity Count
- 1
- Preferred Name
- 1H-Benzimidazole-2-amine
- Name En
- Pubchem Id
- 13624
- Smiles Canonical
- Nc1nc2ccccc2[nH]1
- Molecular Formula
- C7H7N3
- Molecular Weight
- 133.1510
- Inchikey
- JWYUFVNJZUSCSM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.1400
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 54.7000
- Molecular Volume
- 97.7500
- Alogp
- 1.1400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1H-Benzimidazole-2-amine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1h-benzimidazole-2-amine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Hexadecene
Role
alias
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
川芎CHUAN XIONG1-Hexadecene8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002580
Tcmbank
TCMBANKIN057747
Etcm Ingredient
1h-benzimidazole-2-amine
Itcmdb Generated
ITX-INGREDIENT-08FD65C073B6ITX-INGREDIENT-2DDC0E8667EC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52192
Jx
2.78891
Jy
2.9017
Bic
0.63048
Cic
0.79999
Phi
0.91682
Sic
0.75917
Log D
1.154
Sc 0
10
Sc 1
11
Sc 2
15
Alog P
1.14
Chi 0
6.97469
Chi 1
4.86017
Chi 2
4.38119
Pmi X
17.6184
Energy
39.53
Sc 3 C
3
Sc 3 P
19
Smiles
c1(N([H])[H])n([H])c(c([H])c([H])c([H])c2[H])c2n1
Zagreb
52
37 Flag
37
Chi 3 C
0.622
Chi 3 P
3.47673
Chi V 0
5.33396
Chi V 1
3.06323
Chi V 2
2.13919
C Count
7
Kappa 1
6.69421
Kappa 2
2.55999
Kappa 3
1.24099
N Count
3
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
39.142
Chi 3 Ch
0
Dipole X
-0.2493
Dipole Y
0.32289
Dipole Z
-0.00016
Iac Mean
1.49582
Is Chiral
0
Tcm Name
川芎
Admet Bbb
-0.638
Chi V 3 C
0.20126
Chi V 3 P
1.40769
Es Sum D O
0
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
2
Iac Total
25.429
Jurs Rasa
0.60265
Jurs Rncg
0.29797
Jurs Rncs
16.8797
Jurs Rpcg
0.53973
Jurs Rpcs
5.21441
Jurs Rpsa
0.39734
Jurs Sasa
269.719
Jurs Tasa
162.547
Jurs Tpsa
107.172
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
38.1484
Shadow Xz
24.8697
Shadow Yz
16.1685
Shadow Nu
2.68255
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/1H-Benzimidazole-2-amine.mol2
Chi V 3 Ch
0
Dipole Mag
0.40793
Es Sum Aa N
4.035
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
5.28857
Kappa 2 Am
1.73359
Kappa 3 Am
0.75593
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
0
Es Sum Aa Ch
7.739
Es Sum Aa Nh
2.925
Es Sum Aaa C
1.902
Es Sum Aas C
0.473
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
5.423
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-223.829
Jurs Dpsa 3
36.4391
Jurs Fnsa 1
0.91493
Jurs Fnsa 2
-0.84997
Jurs Fnsa 3
-0.12637
Jurs Fpsa 1
0.08506
Jurs Fpsa 2
0.02427
Jurs Fpsa 3
0.00873
Jurs Pnsa 1
246.774
Jurs Pnsa 2
-229.252
Jurs Pnsa 3
-34.0832
Jurs Ppsa 1
22.945
Jurs Ppsa 3
2.35584
Jurs Wnsa 1
66.5597
Jurs Wnsa 2
-61.8335
Jurs Wnsa 3
-9.1929
Jurs Wpsa 1
6.1887
Jurs Wpsa 3
0.63541
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
52.856
Es Count Aa N
1
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
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
3
Num H Donors
2
Admet Alog P98
1.14
Admet Ext Ppb
-2.5942
Es Count Aa Ch
4
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
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
10
Organic Count
10
Rad Of Gyration
1.71724
Shadow Xyfrac
0.67187
Shadow Xzfrac
0.80193
Shadow Yzfrac
0.76388
Strain Energy
19.34
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
133.064
Molecular Sasa
295.258
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.12097
Shadow Ylength
6.22511
Shadow Zlength
3.4001
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
3
Molecular Savol
260.837
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.53108
Admet Solubility
-1.842
Minimized Energy
20.19
Molecular Weight
133.060
Molecular Volume
97.75
Molecular Weight
133.151
Num Macro Chains
0
Molecular Formula
C7H7N3
Molecular Formula
C7H7N3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
104.729
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.28
Admet Ext Hepatotoxic
-0.885798
Admet Unknown Alog P98
0
Molecular Surface Area
138.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.7
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.354
Admet Ext Ppb Applicability#Md
10.2931
Fda Maximum Daily Dose (Fdamdd)
0.823
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2383
Admet Ext Ppb Applicability#Mdpvalue
0.818143
Molecular Fractional Polar Surface Area
0.396
Admet Ext Hepatotoxic Applicability#Md
10.5233
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001751
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.025222
Quantitative Estimate Of Drug Likeness（Qed）
0.479