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Docosane

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Docosane
IUPAC Name: docosane
Molecular Formula: C22H46
SMILES: CCCCCCCCCCCCCCCCCCCCCC
Inchi: 1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
Inchi Key: HOWGUJZVBDQJKV-UHFFFAOYSA-N
Cas No: 629-97-0

Functional Group

Alkanes

Drug Likeness

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

Cross References

PubChem: 12405
Zinc: ZINC6920415
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 310.60
Mass (g/mol) 310.36
Molar Refractivity 107.87
Net Charge
HBD
HBA 0
Rt Bonds 19
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 22
Aromatic Heavy Atoms 0
Melting Point (°C) 43.00 to 45.00
Boiling Point (°C@760.00mm Hg) 368.00 to 370.00
Vapor Pressure (mmHg@25.00 °C) 0.00002
Vapor Density (Air =1) 10.8
Fraction Csp3 1.00
LogP 8.828
iLOGP 6.17
XLOGP3 11.53
WLOGP 8.83
MLOGP 7.82
ESOL Log S -7.78
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -11.52
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -8.73
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) -0.01
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.913
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.944
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