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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18688
- Core Entity Id
- 23949
- Source Entity Count
- 1
- Preferred Name
- Ethylamine
- Name En
- Pubchem Id
- 6341
- Smiles Canonical
- CCN
- Molecular Formula
- C2H7N
- Molecular Weight
- 45.0850
- Inchikey
- QUSNBJAOOMFDIB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3
- Isomeric Smiles
- CCN
- Cas Id
- Ob Score
- Mol Logp
- -0.0350
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4060
- Polar Surface Area
- 26.0200
- Molecular Volume
- 48.7000
- Alogp
- -0.2990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethylamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethylamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethylamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ethylamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
灵猫香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LING MAO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Civet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Aminoethane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Aminoethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
75-04-7
Role
alias
Source
HERB_v2
Preferred
No
Name
75-04-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Aethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aminoethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aminoethane
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl amine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Etilamina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Etilamina
Role
alias
Source
HERB_v2
Preferred
No
Name
Etyloamina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Etyloamina
Role
alias
Source
HERB_v2
Preferred
No
Name
Monoethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Monoethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
灵猫香LING MAO XIANGCivet1-Aminoethane75-04-7AethylamineAminoethaneEthanamineEthyl amineEtilaminaEtyloaminaMonoethylamine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025880
Npass
NPC265319
Tcmid
7419
Pub Chem
6341
Tcmbank
TCMBANKIN005122TCMBANKIN054892
Etcm Ingredient
Ethylamine
Itcmdb Generated
ITX-INGREDIENT-0DEEB4B9CA79ITX-INGREDIENT-A6700B74B1D7
Attributes
Merged source attributes and domain-specific metadata.
Ic
0.91829
Jx
1.57838
Jy
1.6487
Bic
0.91829
Cic
0.66666
Phi
1.93386
Sic
0.57938
Log D
-1.302
Sc 0
3
Sc 1
2
Sc 2
1
Alog P
-0.299
Chi 0
2.7071
Chi 1
1.41421
Chi 2
0.7071
In Ch I
InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3
Mol Wt
45.08499999999999
Pmi X
1.07091
Energy
0.24
Sc 3 C
0
Sc 3 P
0
Smiles
C([H])([H])([H])C([H])([H])N([H])[H]CCN
Zagreb
6
Chi 3 C
0
Chi 3 P
0
Chi V 0
2.28445
Chi V 1
1.11535
Chi V 2
0.40824
Kappa 1
3
Kappa 2
2
Kappa 3
0
Mol Log P
-0.03499999999999981
Sc 3 Ch
0
Alog P Mr
14.666
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
0
Dipole Z
0
Iac Mean
1.15677
In Ch Ikey
QUSNBJAOOMFDIB-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
灵猫香
Chi V 3 C
0
Chi V 3 P
0
Es Sum D O
0
Es Sum T N
0
E Adj Equ
4
E Adj Mag
2
Hba Count
0
Hbd Count
1
Iac Total
11.5678
Jurs Rasa
0.66834
Jurs Rncg
0.83939
Jurs Rncs
47.1827
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0.33165
Jurs Sasa
169.486
Jurs Tasa
113.276
Jurs Tpsa
56.2106
Num Atoms
3
Num Bonds
2
Num Rings
0
Shadow Xy
16.3247
Shadow Xz
14.6468
Shadow Yz
10.1565
Shadow Nu
1.67842
Tcm Name2
LING MAO XIANG
V Adj Equ
8.91968
V Adj Mag
8
Mol2 Path
/TCM_database/2003_3d_all/2915.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0
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
2.95999
Kappa 2 Am
1.96
Kappa 3 Am
0
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
Es Sum S Ch3
1.902
Es Sum S Nh2
4.847
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-169.486
Jurs Dpsa 3
22.7375
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.39389
Jurs Fnsa 3
-0.13416
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
169.486
Jurs Pnsa 2
-66.7589
Jurs Pnsa 3
-22.7375
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
28.7256
Jurs Wnsa 2
-11.3147
Jurs Wnsa 3
-3.8537
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Civet
Admet Psa 2 D
26.54
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
0.75
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
1
Num H Donors
1
Admet Alog P98
-0.299
Admet Ext Ppb
-5.61277
Drug Likeness
0.406
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
0
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
7
Num Ring Bonds
0
Organic Count
3
Rad Of Gyration
0.84863
Shadow Xyfrac
0.67711
Shadow Xzfrac
0.75478
Shadow Yzfrac
0.70707
Strain Energy
0.24
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
45.0578
Molecular Sasa
208.068
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
5.70702
Shadow Ylength
4.22447
Shadow Zlength
3.40022
Admet Bbb Level
4
Isomeric Smiles
CCN
Molecular Savol
178.795
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.62429
Admet Solubility
0.495
Canonical Smiles
CCN
Herb Alias Names
EthanamineMonoethylamineAminoethane75-04-71-AminoethaneAethylamineEtilaminaEtyloaminaEthyl amine
Minimized Energy
0
Molecular Weight
45.060
Molecular Volume
48.7
Molecular Weight
45.08 g/mol45.0837
Num Macro Chains
0
Molecular Formula
C2H7N
Molecular Formula
C2H5NH2C2H7N
Molecular Formula
C2H7N
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
3
Num Explicit Bonds
2
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
69.1828
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.297
Admet Ext Hepatotoxic
-2.30488
Admet Unknown Alog P98
0
Molecular Surface Area
75.72
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
1
Molecular Polar Surface Area
26.02
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.332
Admet Ext Ppb Applicability#Md
7.47598
Fda Maximum Daily Dose (Fdamdd)
0.060
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.16778
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.343
Admet Ext Hepatotoxic Applicability#Md
6.45459
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.330976
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999701
Quantitative Estimate Of Drug Likeness（Qed）
0.406