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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30711
- Core Entity Id
- 37318
- Source Entity Count
- 1
- Preferred Name
- Propylamine
- Name En
- Pubchem Id
- 7852
- Smiles Canonical
- CCCN
- Molecular Formula
- C3H9N
- Molecular Weight
- 59.1120
- Inchikey
- WGYKZJWCGVVSQN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
- Isomeric Smiles
- CCCN
- Cas Id
- Ob Score
- Mol Logp
- 0.3551
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4630
- Polar Surface Area
- 26.0200
- Molecular Volume
- 63.1100
- Alogp
- 0.2240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Propylamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Propylamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Propylamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
propylamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-AMINOPROPANE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-AMINOPROPANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Propanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Propanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
107-10-8
Role
alias
Source
HERB_v2
Preferred
No
Name
107-10-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mono-n-propylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Mono-n-propylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monopropylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monopropylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Propan-1-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
Propan-1-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Propylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Propylamine
Role
alias
Source
itcmdb_public
Preferred
No
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
Aliases
Additional names normalized into the restored final schema.
1-AMINOPROPANE1-Propanamine1-Propylamine107-10-8Mono-n-propylamineMonopropylaminePropan-1-aminePropanaminen-Propylamine灵猫香LING MAO XIANGCivet
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040851
Npass
NPC13625
Tcmid
17921
Pub Chem
7852
Tcmbank
TCMBANKIN012518TCMBANKIN054893
Etcm Ingredient
Propylamine
Itcmdb Generated
ITX-INGREDIENT-479C51D3A099ITX-INGREDIENT-511FCC393EA9
Attributes
Merged source attributes and domain-specific metadata.
Ic
1
Jx
1.93378
Jy
1.98652
Bic
0.63092
Cic
1
Phi
2.93039
Sic
0.5
Log D
-0.778
Sc 0
4
Sc 1
3
Sc 2
2
Alog P
0.224
Chi 0
3.41421
Chi 1
1.91421
Chi 2
1
In Ch I
InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
Mol Wt
59.11199999999999
Pmi X
1.23534
Energy
0.22
Sc 3 C
0
Sc 3 P
1
Smiles
CCCN
Zagreb
10
Chi 3 C
0
Chi 3 P
0.5
Chi V 0
2.99156
Chi V 1
1.61535
Chi V 2
0.78867
Kappa 1
4
Kappa 2
3
Kappa 3
4
Mol Log P
0.3551000000000001
Sc 3 Ch
0
Alog P Mr
19.191
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
1.14011
In Ch Ikey
WGYKZJWCGVVSQN-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
灵猫香
Admet Bbb
-0.505
Chi V 3 C
0
Chi V 3 P
0.28867
Es Sum D O
0
Es Sum T N
0
E Adj Equ
8.91968
E Adj Mag
8
Hba Count
0
Hbd Count
1
Iac Total
14.8215
Jurs Rasa
0.71197
Jurs Rncg
0.74069
Jurs Rncs
42.1209
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0.28802
Jurs Sasa
197.435
Jurs Tasa
140.568
Jurs Tpsa
56.8667
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
20.9994
Shadow Xz
18.5427
Shadow Yz
11.1903
Shadow Nu
2.07447
Tcm Name2
LING MAO XIANG
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/2003_3d_all/7051.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
3.96
Kappa 2 Am
2.95999
Kappa 3 Am
4.00166
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
2.055
Es Sum S Nh2
5.027
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-197.435
Jurs Dpsa 3
25.0103
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.44603
Jurs Fnsa 3
-0.12668
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
197.435
Jurs Pnsa 2
-88.0604
Jurs Pnsa 3
-25.0103
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
38.9806
Jurs Wnsa 2
-17.3862
Jurs Wnsa 3
-4.93792
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
1.916
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
0.224
Admet Ext Ppb
-4.27073
Drug Likeness
0.463
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
9
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
1.21998
Shadow Xyfrac
0.66425
Shadow Xzfrac
0.77314
Shadow Yzfrac
0.73429
Strain Energy
0.25
Es Count Ss Ch2
2
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
59.0735
Molecular Sasa
232.848
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.05356
Shadow Ylength
4.48194
Shadow Zlength
3.40017
Admet Bbb Level
2
Isomeric Smiles
CCCN
Molecular Savol
199.307
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.44997
Admet Solubility
0.046
Canonical Smiles
CCCN
Herb Alias Names
Propan-1-amine107-10-81-Propanaminen-Propylamine1-PropylaminePropanamine1-AMINOPROPANEMono-n-propylamineMonopropylamine
Minimized Energy
-0.03
Molecular Weight
59.070
Molecular Volume
63.11
Molecular Weight
59.11 g/mol
Num Macro Chains
0
Molecular Formula
C3H9N
Molecular Formula
C3H9N
Molecular Formula
C3H9N
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
69.1828
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.182
Admet Ext Hepatotoxic
-3.5793
Admet Unknown Alog P98
0
Molecular Surface Area
93.13
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
0.297
Admet Ext Ppb Applicability#Md
7.47393
Fda Maximum Daily Dose (Fdamdd)
0.062
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.65838
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.279
Admet Ext Hepatotoxic Applicability#Md
6.61454
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.186865
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999287
Quantitative Estimate Of Drug Likeness（Qed）
0.463