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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26152
- Core Entity Id
- 32259
- Source Entity Count
- 1
- Preferred Name
- Nme
- Name En
- Pubchem Id
- 6329
- Smiles Canonical
- CN
- Molecular Formula
- CH5N
- Molecular Weight
- 31.0580
- Inchikey
- BAVYZALUXZFZLV-UHFFFAOYSA-N
- Inchi
- InChI=1S/CH5N/c1-2/h2H2,1H3
- Isomeric Smiles
- CN
- Cas Id
- Ob Score
- 54.9199
- Mol Logp
- -0.4251
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3850
- Polar Surface Area
- 26.0200
- Molecular Volume
- 33.6100
- Alogp
- -0.6480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methylamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nme
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methylamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methylamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methylamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nme
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nme
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nme
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
74-89-5
Role
alias
Source
HERB_v2
Preferred
No
Name
74-89-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1LD8GQ
Role
alias
Source
SymMap_v2
Preferred
No
Name
Aminomethane
Role
alias
Source
HERB_v2
Preferred
No
Name
Aminomethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
BAVYZALUXZFZLV-UHFFFAOYSA-O
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:59338
Role
alias
Source
SymMap_v2
Preferred
No
Name
Carbinamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carbinamine
Role
alias
Source
HERB_v2
Preferred
No
Name
LS-190435
Role
alias
Source
SymMap_v2
Preferred
No
Name
METHYLAMINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYLAMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Mercurialin
Role
alias
Source
HERB_v2
Preferred
No
Name
Mercurialin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Methanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methanamine, conjugate acid (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Methanaminium
Role
alias
Source
SymMap_v2
Preferred
No
Name
Methylamine, conjugate acid (8CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Methylamine, conjugate acid of (7CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Methylaminen
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylaminen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylaminyl radicalcation
Role
alias
Source
SymMap_v2
Preferred
No
Name
Methylammonium
Role
alias
Source
SymMap_v2
Preferred
No
Name
Methylammonium cation
Role
alias
Source
SymMap_v2
Preferred
No
Name
Methylammonium ion
Role
alias
Source
SymMap_v2
Preferred
No
Name
Methylammonium radical
Role
alias
Source
SymMap_v2
Preferred
No
Name
Metilamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Metilamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monomethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monomethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Monomethylammonium
Role
alias
Source
SymMap_v2
Preferred
No
Name
Monoprotonated methylamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
N-Methylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-methylammonium
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00248724-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NH2-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Protonated methylamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
[1-Aza(V)ethane]-1-ylradical
Role
alias
Source
SymMap_v2
Preferred
No
Name
methanaminium cation
Role
alias
Source
SymMap_v2
Preferred
No
Name
methylaminium cation
Role
alias
Source
SymMap_v2
Preferred
No
Name
methylazanium
Role
alias
Source
SymMap_v2
Preferred
No
Name
monomethylammonium ion
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methylamine74-89-5AC1LD8GQAminomethaneBAVYZALUXZFZLV-UHFFFAOYSA-OCHEBI:59338CarbinamineLS-190435MercurialinMethanamineMethanamine, conjugate acid (9CI)MethanaminiumMethylamine, conjugate acid (8CI)Methylamine, conjugate acid of (7CI)MethylaminenMethylaminyl radicalcationMethylammoniumMethylammonium cationMethylammonium ionMethylammonium radicalMetilamineMonomethylamineMonomethylammoniumMonoprotonated methylamineN-MethylamineN-methylammoniumNCGC00248724-01NH2-Protonated methylamine[1-Aza(V)ethane]-1-ylradicalmethanaminium cationmethylaminium cationmethylazaniummonomethylammonium ion
Cross References
Trusted external identifiers retained for this final record.
Cas
74-89-5
Herb
HBIN035091HBIN037055
Npass
NPC77661NPC77662
Tcmid
14126
Tcmsp
MOL001470
Sym Map
SMIT03880SMIT16533
Pub Chem
6329
Tcmbank
TCMBANKIN056543TCMBANKIN061282
Etcm Ingredient
Methylamine
Itcmdb Generated
ITX-INGREDIENT-884931D6870BITX-INGREDIENT-9C670D042799
Attributes
Merged source attributes and domain-specific metadata.
Ic
0
Jx
0.93311
Jy
1.01924
Bic
0
Cic
1
Phi
0
Sic
0
Log D
-1.651
Sc 0
2
Sc 1
1
Sc 2
0
Type
Other ingredients
Alog P
-0.648
Chi 0
2
Chi 1
1
Chi 2
0
In Ch I
InChI=1S/CH5N/c1-2/h2H2,1H3
Mol Wt
31.058
Pmi X
0
Energy
0.24
Sc 3 C
0
Sc 3 P
0
Smiles
C([H])([H])([H])N([H])[H]CN
Zagreb
2
Chi 3 C
0
Chi 3 P
0
Chi V 0
1.57735
Chi V 1
0.57735
Chi V 2
0
Kappa 1
2
Kappa 2
0
Kappa 3
0
Mol Log P
-0.4251
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
9.918
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
-0.00001
Dipole Z
-0.00001
Iac Mean
1.14883
In Ch Ikey
BAVYZALUXZFZLV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
54.9199331654.92
Suppress
0
Tcm Name
海虾
Chi V 3 C
0
Chi V 3 P
0
Es Sum D O
0
Es Sum T N
0
E Adj Equ
0
E Adj Mag
0
Hba Count
0
Hbd Count
1
Iac Total
8.04184
Jurs Rasa
0.56005
Jurs Rncg
0.94512
Jurs Rncs
59.5343
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0.43994
Jurs Sasa
143.178
Jurs Tasa
80.1867
Jurs Tpsa
62.9908
Num Atoms
2
Num Bonds
1
Num Rings
0
Shadow Xy
11.5903
Shadow Xz
11.5903
Shadow Yz
7.70666
Shadow Nu
1.38824
Tcm Name2
HAI XIA
V Adj Equ
4
V Adj Mag
2
Mol2 Path
/TCM_database/2003_3d_all/5486.mol2
Reference
1516
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
1.96
Kappa 2 Am
0
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
1.5
Es Sum S Nh2
4.5
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-143.178
Jurs Dpsa 3
22.5361
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.35249
Jurs Fnsa 3
-0.1574
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
143.178
Jurs Pnsa 2
-50.4684
Jurs Pnsa 3
-22.5361
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
20.4998
Jurs Wnsa 2
-7.22595
Jurs Wnsa 3
-3.22667
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Prawn
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
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
-0.648
Admet Ext Ppb
-4.81354
Drug Likeness
0.385
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
5
Num Ring Bonds
0
Organic Count
2
Rad Of Gyration
0.51882
Shadow Xyfrac
0.72222
Shadow Xzfrac
0.72222
Shadow Yzfrac
0.66666
Strain Energy
0.24
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
31.0422
Molecular Sasa
183.288
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
4.72002
Shadow Ylength
3.4
Shadow Zlength
3.4
Admet Bbb Level
4
Isomeric Smiles
CN
Molecular Savol
158.283
Molecule Weight
31.07
Num Atom Classes
2
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.33917
Admet Solubility
0.888
Canonical Smiles
CN
Herb Alias Names
MethanamineAminomethaneMonomethylamine74-89-5CarbinamineMercurialinN-MethylamineMethylaminenMetilamine
Minimized Energy
0
Molecular Weight
31.040
Molecular Volume
33.61
Molecular Weight
31.057 g/mol31.0571
Num Macro Chains
0
Molecular Formula
CH5N
Molecular Formula
CH5N
Molecular Formula
CH5N
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
2
Num Explicit Bonds
1
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
0.689
Admet Ext Hepatotoxic
-1.56875
Admet Unknown Alog P98
0
Molecular Surface Area
59.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
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
0.377
Admet Ext Ppb Applicability#Md
8.74198
Fda Maximum Daily Dose (Fdamdd)
0.069
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4901
Admet Ext Ppb Applicability#Mdpvalue
0.999025
Molecular Fractional Polar Surface Area
0.44
Admet Ext Hepatotoxic Applicability#Md
5.2573
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008555
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.385