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Dodecane

Odors

Receptor Interaction

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

Odor Profile

Threshold: 37 mg/cu m

General Information

Common Name: Dodecane
IUPAC Name: dodecane
Molecular Formula: C12H26
SMILES: CCCCCCCCCCCC
Inchi: 1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
Inchi Key: SNRUBQQJIBEYMU-UHFFFAOYSA-N
Cas No: 112-40-3

Functional Group

Alkanes

Drug Likeness

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

Cross References

PubChem: 8182
Zinc: ZINC1531085
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.33
Mass (g/mol) 170.203
Molar Refractivity 59.80
Net Charge
HBD
HBA 0
Rt Bonds 9
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) -12.00 to -9.00
Boiling Point (°C@760.00mm Hg) 215.00 to 217.00
Vapor Pressure (mmHg@25.00 °C) 0.135
Vapor Density (Air =1) 5.96
Fraction Csp3 1.00
LogP 4.927
iLOGP 3.82
XLOGP3 6.10
WLOGP 4.93
MLOGP 5.40
ESOL Log S -4.15
ESOL Solubility (mg/ml) 0.012
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.88
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.70
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) -3.01
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.936
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.08
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