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Ethyl 5-acetoxyoctanoate

Odors

Receptor Interaction

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

General Information

Common Name: Ethyl 5-acetoxyoctanoate
IUPAC Name: ethyl 5-acetyloxyoctanoate
Molecular Formula: C12H22O4
SMILES: CCCC(CCCC(=O)OCC)OC(=O)C
Inchi: 1S/C12H22O4/c1-4-7-11(16-10(3)13)8-6-9-12(14)15-5-2/h11H,4-9H2,1-3H3
Inchi Key: PZSMEJQENCSIPM-UHFFFAOYSA-N
Cas No: 35234-25-4

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 118225
Zinc: ZINC5841925
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 230.30
Mass (g/mol) 230.152
Molar Refractivity 62.37
Net Charge
HBD
HBA 4
Rt Bonds 10
Rings
TPSA 52.60
Hetero Atoms 4
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 279.00 to 282.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 2.452
iLOGP 3.03
XLOGP3 2.34
WLOGP 2.45
MLOGP 2.13
ESOL Log S -2.08
ESOL Solubility (mg/ml) 1.91
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -3.08
Ali Solubility (mg/ml) 0.19
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.90
Silicos-IT Solubility (mg/ml) 0.29
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.556
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.114
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