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Dodecanenitrile

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Dodecanenitrile
IUPAC Name: dodecanenitrile
Molecular Formula: C12H23N
SMILES: CCCCCCCCCCCC#N
Inchi: 1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3
Inchi Key: VXCUURYYWGCLIH-UHFFFAOYSA-N
Cas No: 2437-25-4

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: 17092
Zinc: ZINC1577040
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 181.32
Mass (g/mol) 181.183
Molar Refractivity 59.55
Net Charge
HBD
HBA 1
Rt Bonds 9
Rings
TPSA 23.79
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 4
Boiling Point (°C@760.00mm Hg) 277.00 
Vapor Pressure (mmHg@25.00 °C) 0.005
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP 4.431
iLOGP 3.27
XLOGP3 4.74
WLOGP 4.43
MLOGP 3.27
ESOL Log S -3.36
ESOL Solubility (mg/ml) 0.08
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.97
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.40
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.936
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.667
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