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Octyl decanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Octyl decanoate
IUPAC Name: octyl decanoate
Molecular Formula: C18H36O2
SMILES: CCCCCCCCCC(=O)OCCCCCCCC
Inchi: 1S/C18H36O2/c1-3-5-7-9-11-12-14-16-18(19)20-17-15-13-10-8-6-4-2/h3-17H2,1-2H3
Inchi Key: HRPZGPXWSVHWPB-UHFFFAOYSA-N
Cas No: 2306-92-5

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 75321
Zinc: ZINC100127310
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 284.48
Mass (g/mol) 284.272
Molar Refractivity 89.92
Net Charge
HBD
HBA 2
Rt Bonds 16
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 20
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 334.00 to 336.00
Vapor Pressure (mmHg@25.00 °C) 0.000126
Vapor Density (Air =1)
Fraction Csp3 0.94
LogP 6.031
iLOGP 4.68
XLOGP3 7.59
WLOGP 6.03
MLOGP 4.67
ESOL Log S -5.33
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.98
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.41
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -2.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.776
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.744
Carcinogenicity (Binary) 0
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