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2-Tridecenenitrile

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Tridecenenitrile
IUPAC Name: tridec-2-enenitrile
Molecular Formula: C13H23N
SMILES: CCCCCCCCCCC=CC#N
Inchi: 1S/C13H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12H,2-10H2,1H3
Inchi Key: WKSPQBFDRTUGEF-UHFFFAOYSA-N
Cas No: 22629-49-8

Functional Group

N-Compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 90818
Zinc: ZINC2534717
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 193.33
Mass (g/mol) 193.183
Molar Refractivity 63.88
Net Charge
HBD
HBA 1
Rt Bonds 9
Rings
TPSA 23.79
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 288.00 to 289.00
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.77
LogP 4.597
iLOGP 3.53
XLOGP3 5.57
WLOGP 4.60
MLOGP 3.43
ESOL Log S -3.95
ESOL Solubility (mg/ml) 0.022
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.83
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.09
Silicos-IT Solubility (mg/ml) 0.02
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) -3.52
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.632
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.706
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