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Octadecane

Odors

Receptor Interaction

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

General Information

Common Name: Octadecane
IUPAC Name: octadecane
Molecular Formula: C18H38
SMILES: CCCCCCCCCCCCCCCCCC
Inchi: 1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
Inchi Key: RZJRJXONCZWCBN-UHFFFAOYSA-N
Cas No: 593-45-3

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: 11635
Zinc: ZINC59592152
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 254.49
Mass (g/mol) 254.297
Molar Refractivity 88.64
Net Charge
HBD
HBA 0
Rt Bonds 15
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 18
Aromatic Heavy Atoms 0
Melting Point (°C) 28.00 to 29.00
Boiling Point (°C@760.00mm Hg) 316.00 to 317.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1) 8.8
Fraction Csp3 1.00
LogP 7.268
iLOGP 5.23
XLOGP3 9.37
WLOGP 7.27
MLOGP 6.92
ESOL Log S -6.33
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -9.27
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -7.13
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) -1.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.922
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.958
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