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2-Methyldecanenitrile

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: 2-Methyldecanenitrile
IUPAC Name: 2-methyldecanenitrile
Molecular Formula: C11H22O
SMILES: CCCCCCCCC(C)C#N
Inchi: 1S/C11H21N/c1-3-4-5-6-7-8-9-11(2)10-12/h11H,3-9H2,1-2H3
Inchi Key: XPCSGXMQGQGBKU-UHFFFAOYSA-N
Cas No: 69300-15-8

Functional Group

N-Compounds

Drug Likeness

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

Cross References

PubChem: 3017923
Zinc: ZINC2534701
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.29
Mass (g/mol) 167.167
Molar Refractivity 55.60
Net Charge
HBD
HBA 1
Rt Bonds 8
Rings
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 247.00 
Vapor Pressure (mmHg@25.00 °C) 0.021
Vapor Density (Air =1)
Fraction Csp3 0.82
LogP 3.897
iLOGP 3.42
XLOGP3 4.74
WLOGP 3.90
MLOGP 2.99
ESOL Log S -3.35
ESOL Solubility (mg/ml) 0.075
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.66
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.31
Silicos-IT Solubility (mg/ml) 0.08
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.864
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.52
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