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3-Methyldodecanonitrile

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3-Methyldodecanonitrile
IUPAC Name: 3-methyldodecanenitrile
Molecular Formula: C7H14O3
SMILES: CCCCCCCCCC(C)CC#N
Inchi: 1S/C13H25N/c1-3-4-5-6-7-8-9-10-13(2)11-12-14/h13H,3-11H2,1-2H3
Inchi Key: ZKCZXPOYIUVRIV-UHFFFAOYSA-N
Cas No: 85351-07-1

Functional Group

N-Compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 11970928
Zinc: ZINC2534700
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.18
Mass (g/mol) 195.199
Molar Refractivity 37.02
Net Charge
HBD 1
HBA 3
Rt Bonds 1
Rings
TPSA 38.69
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 284.00 to 285.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 4.677
iLOGP 2.00
XLOGP3 0.23
WLOGP 0.52
MLOGP 0.09
ESOL Log S -0.83
ESOL Solubility (mg/ml) 21.9
ESOL Solubility (mol/l) 0.15
ESOL Class: esol_class Very soluble
Ali Log S -0.60
Ali Solubility (mg/ml) 36.5
Ali Solubility (mol/l) 0.25
Ali Class Very soluble
Silicos-IT LogSw -0.56
Silicos-IT Solubility (mg/ml) 40
Silicos-IT Solubility (mol/l) 0.27
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.03
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.049
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.969
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 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0