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Tetradecane

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Tetradecane
IUPAC Name: tetradecane
Molecular Formula: C14H30
SMILES: CCCCCCCCCCCCCC
Inchi: 1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
Inchi Key: BGHCVCJVXZWKCC-UHFFFAOYSA-N
Cas No: 629-59-4

Functional Group

Alkanes

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 1
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 12389
Zinc: ZINC1698519
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.39
Mass (g/mol) 198.235
Molar Refractivity 69.41
Net Charge
HBD
HBA 0
Rt Bonds 11
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 5.00 to 6.00
Boiling Point (°C@760.00mm Hg) 251.00 to 253.00
Vapor Pressure (mmHg@25.00 °C) 0.028
Vapor Density (Air =1) 6.83
Fraction Csp3 1.00
LogP 5.707
iLOGP 4.23
XLOGP3 7.20
WLOGP 5.71
MLOGP 5.93
ESOL Log S -4.88
ESOL Solubility (mg/ml) 0.003
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.02
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.52
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -2.40
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.931
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.014
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