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Ethyl 3-oxohexanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl 3-oxohexanoate
IUPAC Name: ethyl 3-oxohexanoate
Molecular Formula: C8H14O3
SMILES: CCCC(=O)CC(=O)OCC
Inchi: 1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
Inchi Key: KQWWVLVLVYYYDT-UHFFFAOYSA-N
Cas No: 3249-68-1

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 238498
Zinc: ZINC5977893
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 158.19
Mass (g/mol) 158.094
Molar Refractivity 42.05
Net Charge
HBD
HBA 3
Rt Bonds 6
Rings
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 90.00 @ 10.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.243
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 1.309
iLOGP 1.74
XLOGP3 1.08
WLOGP 1.31
MLOGP 0.97
ESOL Log S -1.11
ESOL Solubility (mg/ml) 12.4
ESOL Solubility (mol/l) 0.079
ESOL Class: esol_class Very soluble
Ali Log S -1.58
Ali Solubility (mg/ml) 4.14
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.90
Silicos-IT Solubility (mg/ml) 2
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.266
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.283
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