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Trimethylamine

Odors

Receptor Interaction

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

Odor Profile

Strength: very high
Threshold: 1.70 ppm

General Information

Common Name: Trimethylamine
IUPAC Name: N,N-dimethylmethanamine
Molecular Formula: C3H9N
SMILES: CN(C)C
Inchi: 1S/C3H9N/c1-4(2)3/h1-3H3
Inchi Key: GETQZCLCWQTVFV-UHFFFAOYSA-N
Cas No: 75-50-3

Functional Group

Amines

Drug Likeness

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

Cross References

PubChem: 1146
Zinc: ZINC8216125
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 59.11
Mass (g/mol) 59.073
Molar Refractivity 19.43
Net Charge 1
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 3.24
Hetero Atoms 1
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -117
Boiling Point (°C@760.00mm Hg) 3.00 to 4.00
Vapor Pressure (mmHg@25.00 °C) 1716.529053
Vapor Density (Air =1) 2.04
Fraction Csp3 1.00
LogP 0.178
iLOGP 1.56
XLOGP3 0.26
WLOGP 0.18
MLOGP 0.29
ESOL Log S -0.37
ESOL Solubility (mg/ml) 25.2
ESOL Solubility (mol/l) 0.426
ESOL Class: esol_class Very soluble
Ali Log S 0.11
Ali Solubility (mg/ml) 76.3
Ali Solubility (mol/l) 1.29
Ali Class Highly soluble
Silicos-IT LogSw -0.20
Silicos-IT Solubility (mg/ml) 37.3
Silicos-IT Solubility (mol/l) 0.63
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.48
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.055
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.81
Carcinogenicity (Binary) 0
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