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Methylamine

Odors

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Methylamine
IUPAC Name: methanamine
Molecular Formula: CH5N
SMILES: CN
Inchi: 1S/CH5N/c1-2/h2H2,1H3
Inchi Key: BAVYZALUXZFZLV-UHFFFAOYSA-N
Cas No: 74-89-5

Functional Group

Amines

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 6329
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 31.06
Mass (g/mol) 31.042
Molar Refractivity 9.63
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings
TPSA 26.02
Hetero Atoms
Heavy Atoms 2
Aromatic Heavy Atoms 0
Melting Point (°C) -92.5
Boiling Point (°C@760.00mm Hg) -21.1
Vapor Pressure (mmHg@25.00 °C) 2650
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -0.7
iLOGP 0.77
XLOGP3 -0.71
WLOGP -0.43
MLOGP -0.87
ESOL Log S 0.41
ESOL Solubility (mg/ml) 80.7
ESOL Solubility (mol/l) 2.6
ESOL Class: esol_class Highly soluble
Ali Log S 0.64
Ali Solubility (mg/ml) 135
Ali Solubility (mol/l) 4.36
Ali Class Highly soluble
Silicos-IT LogSw 0.39
Silicos-IT Solubility (mg/ml) 76.6
Silicos-IT Solubility (mol/l) 2.47
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.99
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.36
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.244
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0