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Hexadecane

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Hexadecane
IUPAC Name: hexadecane
Molecular Formula: C16H34
SMILES: CCCCCCCCCCCCCCCC
Inchi: 1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
Inchi Key: DCAYPVUWAIABOU-UHFFFAOYSA-N
Cas No: 544-76-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 11006
Zinc: ZINC38141452
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 226.44
Mass (g/mol) 226.266
Molar Refractivity 79.03
Net Charge
HBD
HBA 0
Rt Bonds 13
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) 18.00 to 20.00
Boiling Point (°C@760.00mm Hg) 286.00 to 287.00
Vapor Pressure (mmHg@25.00 °C) 0.005
Vapor Density (Air =1) 7.8
Fraction Csp3 1.00
LogP 6.488
iLOGP 4.67
XLOGP3 8.28
WLOGP 6.49
MLOGP 6.44
ESOL Log S -5.60
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -8.14
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.33
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -1.80
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.926
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.978
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