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Ethylamine

Odors

Receptor Interaction

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

Odor Profile

Strength: very high
Threshold: 2.70X10-1 ppm

General Information

Common Name: Ethylamine
IUPAC Name: ethanamine
Molecular Formula: C2H7N
SMILES: CCN
Inchi: 1S/C2H7N/c1-2-3/h2-3H2,1H3
Inchi Key: QUSNBJAOOMFDIB-UHFFFAOYSA-N
Cas No: 75-04-7

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: 6341
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 45.08
Mass (g/mol) 45.058
Molar Refractivity 14.44
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings
TPSA 26.02
Hetero Atoms
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C) -81.00 to -80.00
Boiling Point (°C@760.00mm Hg) 16.00 to 17.00
Vapor Pressure (mmHg@25.00 °C) 1132.333
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -0.3
iLOGP 1.08
XLOGP3 -0.35
WLOGP -0.03
MLOGP -0.23
ESOL Log S 0.10
ESOL Solubility (mg/ml) 56.9
ESOL Solubility (mol/l) 1.26
ESOL Class: esol_class Highly soluble
Ali Log S 0.27
Ali Solubility (mg/ml) 83.1
Ali Solubility (mol/l) 1.84
Ali Class Highly soluble
Silicos-IT LogSw -0.08
Silicos-IT Solubility (mg/ml) 37.2
Silicos-IT Solubility (mol/l) 0.83
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.82
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.282
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.477
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