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Ethyl 2-acetylhexanoate

Odors

Receptor Interaction

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

General Information

Common Name: Ethyl 2-acetylhexanoate
IUPAC Name: ethyl 2-acetylhexanoate
Molecular Formula: C10H18O3
SMILES: CCCCC(C(=O)C)C(=O)OCC
Inchi: 1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3
Inchi Key: ZTOQBHVLCJERBS-UHFFFAOYSA-N
Cas No: 1540-29-0

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 95466
Zinc: ZINC1718571
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 186.25
Mass (g/mol) 186.126
Molar Refractivity 51.67
Net Charge
HBD
HBA 3
Rt Bonds 7
Rings
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 221.00 to 222.00
Vapor Pressure (mmHg@25.00 °C) 0.107
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 1.945
iLOGP 2.51
XLOGP3 2.35
WLOGP 1.94
MLOGP 1.59
ESOL Log S -2.01
ESOL Solubility (mg/ml) 1.81
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -2.90
Ali Solubility (mg/ml) 0.23
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.35
Silicos-IT Solubility (mg/ml) 0.84
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) -5.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.739
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.503
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