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Pentadecane

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Pentadecane
IUPAC Name: pentadecane
Molecular Formula: C15H32
SMILES: CCCCCCCCCCCCCCC
Inchi: 1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
Inchi Key: YCOZIPAWZNQLMR-UHFFFAOYSA-N
Cas No: 629-62-9

Functional Group

Alkanes

Drug Likeness

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

Cross References

PubChem: 12391
Zinc: ZINC1531089
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 212.41
Mass (g/mol) 212.25
Molar Refractivity 74.22
Net Charge
HBD
HBA 0
Rt Bonds 12
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C) 8.00 to 10.00
Boiling Point (°C@760.00mm Hg) 270.00 to 271.00
Vapor Pressure (mmHg@25.00 °C) 0.011
Vapor Density (Air =1) 7.3
Fraction Csp3 1.00
LogP 6.098
iLOGP 4.50
XLOGP3 7.74
WLOGP 6.10
MLOGP 6.19
ESOL Log S -5.24
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.58
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.92
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) -2.10
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.929
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.993
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