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Herb: 3Ingredient: 1Target: 4Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21463
- Core Entity Id
- 27042
- Source Entity Count
- 1
- Preferred Name
- Hexyl amine-1
- Name En
- Pubchem Id
- 8102
- Smiles Canonical
- CCCCCCN
- Molecular Formula
- C6H15N
- Molecular Weight
- 101.1930
- Inchikey
- BMVXCPBXGZKUPN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
- Isomeric Smiles
- CCCCCCN
- Cas Id
- Ob Score
- Mol Logp
- 1.5254
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5340
- Polar Surface Area
- 26.0200
- Molecular Volume
- 104.9500
- Alogp
- 1.5930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hexyl amine-1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hexyl amine-1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hexyl amine-1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hexyl amine-1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Aminohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Aminohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-HEXANAMINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-HEXANAMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hexylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hexylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
111-26-2
Role
alias
Source
HERB_v2
Preferred
No
Name
111-26-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 203-851-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 203-851-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Mono-n-hexylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Mono-n-hexylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 2590
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 2590
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexan-1-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexan-1-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
麦角菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ergot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Aminohexane1-HEXANAMINE1-Hexylamine111-26-2EINECS 203-851-8HexylamineMono-n-hexylamineNSC 2590hexan-1-aminen-Hexylamine麦角菌MAI JIAOErgot
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029344
Npass
NPC125872
Tcmid
9529
Pub Chem
8102
Tcmbank
TCMBANKIN000445TCMBANKIN052461
Etcm Ingredient
Hexyl amine-1
Itcmdb Generated
ITX-INGREDIENT-43071D411FA6ITX-INGREDIENT-E0C27809496C
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.55665
Jx
2.42557
Jy
2.45377
Bic
0.60219
Cic
1.25069
Phi
5.92594
Sic
0.55449
Log D
0.591
Sc 0
7
Sc 1
6
Sc 2
5
Alog P
1.593
Chi 0
5.53553
Chi 1
3.41421
Chi 2
2.06066
In Ch I
InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
Mol Wt
101.193
Pmi X
2.84763
Energy
-0.08
Sc 3 C
0
Sc 3 P
4
Smiles
CCCCCCN
Zagreb
22
Chi 3 C
0
Chi 3 P
1.2071
Chi V 0
5.11288
Chi V 1
3.11535
Chi V 2
1.84933
Kappa 1
7
Kappa 2
6
Kappa 3
6
Mol Log P
1.5254
Sc 3 Ch
0
Alog P Mr
32.994
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
1.09065
In Ch Ikey
BMVXCPBXGZKUPN-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
麦角菌
Admet Bbb
-0.082
Chi V 3 C
0
Chi V 3 P
1.05767
Es Sum D O
0
Es Sum T N
0
E Adj Equ
30.6866
E Adj Mag
33.2193
Hba Count
0
Hbd Count
1
Iac Total
23.9944
Jurs Rasa
0.79472
Jurs Rncg
0.54539
Jurs Rncs
30.6567
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0.20527
Jurs Sasa
273.826
Jurs Tasa
217.615
Jurs Tpsa
56.2106
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
35.2169
Shadow Xz
29.805
Shadow Yz
10.8094
Shadow Nu
3.15571
Tcm Name2
MAI JIAO
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/3844.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
6.96
Kappa 2 Am
5.95999
Kappa 3 Am
5.96
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
2.204
Es Sum S Nh2
5.269
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-273.826
Jurs Dpsa 3
29.0863
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.60573
Jurs Fnsa 3
-0.10623
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
273.826
Jurs Pnsa 2
-165.863
Jurs Pnsa 3
-29.0863
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
74.9805
Jurs Wnsa 2
-45.4175
Jurs Wnsa 3
-7.96458
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Ergot
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
6.025
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
1.593
Admet Ext Ppb
-4.92686
Drug Likeness
0.534
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
15
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
2.31659
Shadow Xyfrac
0.75084
Shadow Xzfrac
0.81687
Shadow Yzfrac
0.72727
Strain Energy
0.25
Es Count Ss Ch2
5
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
101.12
Molecular Sasa
307.187
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7304
Shadow Ylength
4.37106
Shadow Zlength
3.40031
Admet Bbb Level
2
Isomeric Smiles
CCCCCCN
Molecular Savol
260.842
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.055651
Admet Solubility
-1.11
Canonical Smiles
CCCCCCN
Herb Alias Names
Hexylamine111-26-2n-Hexylaminehexan-1-amine1-Aminohexane1-HEXANAMINE1-HexylamineMono-n-hexylamineNSC 2590EINECS 203-851-8
Minimized Energy
-0.33
Molecular Weight
101.120
Molecular Volume
104.95
Molecular Weight
101.19 g/mol
Num Macro Chains
0
Molecular Formula
C6H15N
Molecular Formula
C6H15N
Molecular Formula
C6H15N
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
69.1828
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.767
Admet Ext Hepatotoxic
-6.53168
Admet Unknown Alog P98
0
Molecular Surface Area
145.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
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
0.225
Admet Ext Ppb Applicability#Md
9.85151
Fda Maximum Daily Dose (Fdamdd)
0.086
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3561
Admet Ext Ppb Applicability#Mdpvalue
0.934909
Molecular Fractional Polar Surface Area
0.178
Admet Ext Hepatotoxic Applicability#Md
6.41751
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.067758
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999758
Quantitative Estimate Of Drug Likeness（Qed）
0.534