Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 10Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9404
- Core Entity Id
- 13619
- Source Entity Count
- 1
- Preferred Name
- Acetamide
- Name En
- Pubchem Id
- 178
- Smiles Canonical
- CC(=O)N
- Molecular Formula
- C2H5NO
- Molecular Weight
- 59.0680
- Inchikey
- DLFVBJFMPXGRIB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
- Isomeric Smiles
- CC(=O)N
- Cas Id
- Ob Score
- Mol Logp
- -0.5084
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4010
- Polar Surface Area
- 43.0900
- Molecular Volume
- 48.7000
- Alogp
- -0.8330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
acetamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
60-35-5
Role
alias
Source
HERB_v2
Preferred
No
Name
60-35-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid amide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid amide
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetimidic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetimidic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Amid kyseliny octove
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amid kyseliny octove
Role
alias
Source
HERB_v2
Preferred
No
Name
Amide C2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amide C2
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanimidic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanimidic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methanecarboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Methanecarboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
acetamid
Role
alias
Source
HERB_v2
Preferred
No
Name
acetamid
Role
alias
Source
itcmdb_public
Preferred
No
Name
香蕈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG XUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Champignon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
60-35-5Acetic acid amideAcetimidic acidAmid kyseliny octoveAmide C2EthanamideEthanimidic acidMethanecarboxamideacetamid香蕈XIANG XUNChampignon
Cross References
Trusted external identifiers retained for this final record.
Hit
C0847
Herb
HBIN014389
Npass
NPC85447
Tcmid
109
Pub Chem
178
Tcmbank
TCMBANKIN035660TCMBANKIN053350
Etcm Ingredient
Acetamide
Itcmdb Generated
ITX-INGREDIENT-15F0D457930AITX-INGREDIENT-3AFAF4617857
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5
Jx
2.61941
Jy
2.86062
Bic
0.75
Cic
0.5
Phi
0.75893
Sic
0.75
Log D
-0.833
Sc 0
4
Sc 1
3
Sc 2
3
Alog P
-0.833
Chi 0
3.57735
Chi 1
1.73205
Chi 2
1.73205
In Ch I
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
Mol Wt
59.068
Pmi X
6.43539
Energy
1.32
Sc 3 C
1
Sc 3 P
0
Smiles
CC(=O)N
Zagreb
12
Chi 3 C
0.57735
Chi 3 P
0
Chi V 0
2.48559
Chi V 1
0.99279
Chi V 2
0.61065
Kappa 1
4
Kappa 2
1.33333
Kappa 3
0
Mol Log P
-0.5084
Sc 3 Ch
0
Alog P Mr
14.465
Chi 3 Ch
0
Dipole X
-1.12631
Dipole Y
-0.35484
Dipole Z
-0.00023
Iac Mean
1.65774
In Ch Ikey
DLFVBJFMPXGRIB-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
香蕈
Chi V 3 C
0.11785
Chi V 3 P
0
Es Sum D O
9.222
Es Sum T N
0
E Adj Equ
8.26466
E Adj Mag
15.5098
Hba Count
1
Hbd Count
1
Iac Total
14.9197
Jurs Rasa
0.37106
Jurs Rncg
0.54207
Jurs Rncs
29.8775
Jurs Rpcg
0.94299
Jurs Rpcs
9.56582
Jurs Rpsa
0.62893
Jurs Sasa
184.856
Jurs Tasa
68.5934
Jurs Tpsa
116.263
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
18.8752
Shadow Xz
14.1154
Shadow Yz
13.2186
Shadow Nu
1.62797
Tcm Name2
XIANG XUN
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/2003_3d_all/45.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.18087
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
3.47
Kappa 2 Am
0.87485
Kappa 3 Am
0
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
-0.334
Es Sum S Ch3
1.305
Es Sum S Nh2
4.472
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-27.381
Jurs Dpsa 3
35.2909
Jurs Fnsa 1
0.57406
Jurs Fnsa 2
-0.34884
Jurs Fnsa 3
-0.17499
Jurs Fpsa 1
0.42593
Jurs Fpsa 2
0.09302
Jurs Fpsa 3
0.01592
Jurs Pnsa 1
106.119
Jurs Pnsa 2
-64.485
Jurs Pnsa 3
-32.3477
Jurs Ppsa 1
78.7375
Jurs Ppsa 3
2.94316
Jurs Wnsa 1
19.6167
Jurs Wnsa 2
-11.9205
Jurs Wnsa 3
-5.97968
Jurs Wpsa 1
14.5551
Jurs Wpsa 3
0.54406
Num Pi Bonds
0
Tcm Name En
Champignon
Admet Psa 2 D
43.84
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
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
2
Num H Donors
1
Admet Alog P98
-0.833
Admet Ext Ppb
-7.3935
Drug Likeness
0.401
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
1
Es Count S Ch3
1
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 Hacceptors
1
Num Fragments
1
Num Hydrogens
5
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
1.09126
Shadow Xyfrac
0.63888
Shadow Xzfrac
0.75
Shadow Yzfrac
0.72839
Strain Energy
1.32
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
59.0371
Molecular Sasa
208.662
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
5.53529
Shadow Ylength
5.33735
Shadow Zlength
3.4001
Admet Bbb Level
4
Isomeric Smiles
CC(=O)N
Molecular Savol
182.282
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.43086
Admet Solubility
0.828
Canonical Smiles
CC(=O)N
Herb Alias Names
60-35-5EthanamideAcetic acid amideMethanecarboxamideAcetimidic acidEthanimidic acidacetamidAmide C2Amid kyseliny octove
Minimized Energy
0
Molecular Weight
59.040
Molecular Volume
48.7
Molecular Weight
59.07 g/mol
Num Macro Chains
0
Molecular Formula
C2H5NO
Molecular Formula
C2H5NO
Molecular Formula
C2H5NO
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
4
Num Explicit Bonds
3
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
96.022
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.183
Admet Ext Hepatotoxic
-1.51442
Admet Unknown Alog P98
0
Molecular Surface Area
81.84
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
2
Molecular Polar Surface Area
43.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.46
Admet Ext Ppb Applicability#Md
8.05269
Fda Maximum Daily Dose (Fdamdd)
0.051
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5894
Admet Ext Ppb Applicability#Mdpvalue
0.999982
Molecular Fractional Polar Surface Area
0.526
Admet Ext Hepatotoxic Applicability#Md
7.30704
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006992
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.985093
Quantitative Estimate Of Drug Likeness（Qed）
0.401