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Triethylamine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Triethylamine
IUPAC Name: N,N-diethylethanamine
Molecular Formula: C6H15N
SMILES: CCN(CC)CC
Inchi: 1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3
Inchi Key: ZMANZCXQSJIPKH-UHFFFAOYSA-N
Cas No: 121-44-8

Functional Group

Amines

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 8471
Zinc: ZINC1242720
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 101.19
Mass (g/mol) 101.12
Molar Refractivity 33.85
Net Charge 1
HBD
HBA 1
Rt Bonds 3
Rings
TPSA 3.24
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -115
Boiling Point (°C@760.00mm Hg) 88.80 to 89.00
Vapor Pressure (mmHg@25.00 °C) 56.054001
Vapor Density (Air =1) 3.5
Fraction Csp3 1.00
LogP 1.348
iLOGP 2.34
XLOGP3 1.45
WLOGP 1.35
MLOGP 1.53
ESOL Log S -1.18
ESOL Solubility (mg/ml) 6.64
ESOL Solubility (mol/l) 0.066
ESOL Class: esol_class Very soluble
Ali Log S -1.12
Ali Solubility (mg/ml) 7.61
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -1.51
Silicos-IT Solubility (mg/ml) 3.09
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.89
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.013
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.59
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