Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Meta-analysis: 12Target: 10Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15360
- Core Entity Id
- 20240
- Source Entity Count
- 1
- Preferred Name
- Creatinine
- Name En
- Pubchem Id
- 588
- Smiles Canonical
- CN1CC(=O)N=C1N
- Molecular Formula
- C4H7N3O
- Molecular Weight
- 113.1200
- Inchikey
- DDRJAANPRJIHGJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
- Isomeric Smiles
- CN1CC(=O)N=C1N
- Cas Id
- Ob Score
- Mol Logp
- -1.2269
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4280
- Polar Surface Area
- 56.1900
- Molecular Volume
- 86.7700
- Alogp
- -0.9000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Creatinine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Creatinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Creatinine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Creatinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Creatinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
creatinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
人尿;蘑菇;牛血
Role
TCM_name
Source
TCMBank
Preferred
No
Name
REN NIAO; MO GU; NIU XUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Human Urine ; Mushroom ; Ox Blood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Methylglycocyamidine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methylglycocyamidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methylhydantoin-2-imide
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methylhydantoin-2-imide
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Imino-1-methylimidazolidin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Imino-1-methylimidazolidin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-3-methyl-4H-imidazol-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-3-methyl-4H-imidazol-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
60-27-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
60-27-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AYI8EX34EU
Role
alias
Source
HERB_v2
Preferred
No
Name
AYI8EX34EU
Role
alias
Source
itcmdb_public
Preferred
No
Name
Creatinine,heated
Role
alias
Source
HERB_v2
Preferred
No
Name
Creatinine,heated
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kreatinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kreatinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kreatininum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kreatininum
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
人尿;蘑菇;牛血REN NIAO; MO GU; NIU XUEHuman Urine ; Mushroom ; Ox Blood1-Methylglycocyamidine1-Methylhydantoin-2-imide2-Imino-1-methylimidazolidin-4-one2-amino-3-methyl-4H-imidazol-5-one60-27-5AYI8EX34EUCreatinine,heatedKreatininKreatininum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021665
Npass
NPC27836
Tcmid
4223
Sym Map
SMIT23128
Pub Chem
588
Tcmbank
TCMBANKIN016504TCMBANKIN055519
Etcm Ingredient
Creatinine
Itcmdb Generated
ITX-INGREDIENT-944C7EC7E736ITX-INGREDIENT-E24DC01D67E3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.75
Jx
2.46888
Jy
2.6901
Bic
0.82783
Cic
0.25
Phi
0.93237
Sic
0.91666
Log D
-0.9
Sc 0
8
Sc 1
8
Sc 2
11
Type
Blood ingredients,Metabolic ingredients
Alog P
-0.9
Chi 0
6.14626
Chi 1
3.69837
Chi 2
3.53114
In Ch I
InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
Mol Wt
113.12
Pmi X
17.2149
Energy
16.81
Sc 3 C
3
Sc 3 P
12
Smiles
CN1CC(=O)N=C1NN1([H])C(=N[H])N(C([H])([H])[H])C([H])([H])C1=O
Zagreb
38
Chi 3 C
0.76007
Chi 3 P
2.51971
Chi V 0
4.56256
Chi V 1
2.29472
Chi V 2
1.75284
Kappa 1
6.125
Kappa 2
2.08264
Kappa 3
1.25
Mol Log P
-1.226899999999999
Sc 3 Ch
0
Version
v2
Alog P Mr
27.999
Chi 3 Ch
0
Dipole X
-1.09765
Dipole Y
-1.43858
Dipole Z
-0.00003
Iac Mean
1.74646
In Ch Ikey
DDRJAANPRJIHGJ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
人尿;蘑菇;牛血
Admet Bbb
-1.327
Chi V 3 C
0.28618
Chi V 3 P
1.02031
Es Sum D O
10.37
Es Sum T N
0
E Adj Equ
59.4152
E Adj Mag
98.1075
Hba Count
1
Hbd Count
1
Iac Total
26.197
Jurs Rasa
0.44974
Jurs Rncg
0.26088
Jurs Rncs
12.8954
Jurs Rpcg
0.48231
Jurs Rpcs
4.54318
Jurs Rpsa
0.55025
Jurs Sasa
249.72
Jurs Tasa
112.31
Jurs Tpsa
137.41
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
32.3826
Shadow Xz
20.8107
Shadow Yz
15.9379
Shadow Nu
2.30628
Tcm Name2
REN NIAO; MO GU; NIU XUE
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/1702.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.8095
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
6.979
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
5.08409
Kappa 2 Am
1.46712
Kappa 3 Am
0.80336
Num Hdonors
1
Num Chains
3
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
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
0
Es Sum Dss C
0.09
Es Sum S Ch3
1.694
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.336
Es Sum Sss N
1.543
Jurs Dpsa 1
-134.753
Jurs Dpsa 3
42.1955
Jurs Fnsa 1
0.7698
Jurs Fnsa 2
-0.81403
Jurs Fnsa 3
-0.14078
Jurs Fpsa 1
0.23019
Jurs Fpsa 2
0.11094
Jurs Fpsa 3
0.02819
Jurs Pnsa 1
192.236
Jurs Pnsa 2
-203.277
Jurs Pnsa 3
-35.1555
Jurs Ppsa 1
57.4832
Jurs Ppsa 3
7.04008
Jurs Wnsa 1
48.0052
Jurs Wnsa 2
-50.7623
Jurs Wnsa 3
-8.77901
Jurs Wpsa 1
14.3547
Jurs Wpsa 3
1.75804
Num Pi Bonds
0
Tcm Name En
Human Urine ; Mushroom ; Ox Blood
Admet Psa 2 D
56.551
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
1
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
0.318
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
2
Admet Alog P98
-0.9
Admet Ext Ppb
-8.84205
Drug Likeness
0.428
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
0
Es Count Dss C
2
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
5
Organic Count
8
Rad Of Gyration
1.30184
Shadow Xyfrac
0.67258
Shadow Xzfrac
0.78055
Shadow Yzfrac
0.76344
Strain Energy
3.88
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
113.059
Molecular Sasa
265.746
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.84147
Shadow Ylength
6.14002
Shadow Zlength
3.40004
Admet Bbb Level
3
Isomeric Smiles
CN1CC(=O)N=C1N
Molecular Savol
233.783
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.46528
Admet Solubility
0.159
Canonical Smiles
CN1CC(=O)N=C1N
Herb Alias Names
60-27-5AYI8EX34EU2-Imino-1-methylimidazolidin-4-one1-Methylglycocyamidine1-Methylhydantoin-2-imideKreatininCreatinine,heatedKreatininum2-amino-3-methyl-4H-imidazol-5-one
Minimized Energy
12.93
Molecular Weight
113.060
Molecular Volume
86.77
Molecular Weight
113.118113.12 g/mol
Molecule Formula
C4H7N3O
Num Macro Chains
0
Molecular Formula
C4H7N3O
Molecular Formula
C4H7N3O
Molecular Formula
C4H7N3O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
102.604
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
1.379
Admet Ext Hepatotoxic
-3.37492
Admet Unknown Alog P98
0
Molecular Surface Area
130.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
56.19
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.386
Admet Ext Ppb Applicability#Md
9.74493
Fda Maximum Daily Dose (Fdamdd)
0.039
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0689
Admet Ext Ppb Applicability#Mdpvalue
0.951694
Molecular Fractional Polar Surface Area
0.431
Admet Ext Hepatotoxic Applicability#Md
7.93797
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000259
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.901678
Quantitative Estimate Of Drug Likeness（Qed）
0.418