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Ethyl 2-acetyloctanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl 2-acetyloctanoate
IUPAC Name: ethyl 2-acetyloctanoate
Molecular Formula: C12H22O3
SMILES: CCCCCCC(C(=O)C)C(=O)OCC
Inchi: 1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3
Inchi Key: BRGRZPQESQKATK-UHFFFAOYSA-N
Cas No: 29214-60-6

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: 121790
Zinc: ZINC4582597
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 214.30
Mass (g/mol) 214.157
Molar Refractivity 61.28
Net Charge
HBD
HBA 3
Rt Bonds 9
Rings
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 253.00 to 254.00
Vapor Pressure (mmHg@25.00 °C) 0.018
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 2.725
iLOGP 2.97
XLOGP3 3.43
WLOGP 2.73
MLOGP 2.16
ESOL Log S -2.74
ESOL Solubility (mg/ml) 0.394
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -4.02
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.16
Silicos-IT Solubility (mg/ml) 0.15
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) -5.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.812
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.635
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