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Ethyl 2-hydroxyhexanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl 2-hydroxyhexanoate
IUPAC Name: ethyl 2-hydroxyhexanoate
Molecular Formula: C8H16O3
SMILES: CCCCC(C(=O)OCC)O
Inchi: 1S/C8H16O3/c1-3-5-6-7(9)8(10)11-4-2/h7,9H,3-6H2,1-2H3
Inchi Key: MRYSSTRVUMCKKB-UHFFFAOYSA-N
Cas No: 52089-55-1

Functional Group

Alcohols
Esters

Drug Likeness

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

Cross References

PubChem: 103589
Zinc: ZINC2504421
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.21
Mass (g/mol) 160.11
Molar Refractivity 43.02
Net Charge
HBD 1
HBA 3
Rt Bonds 6
Rings
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 195.00 
Vapor Pressure (mmHg@25.00 °C) 0.112
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 1.101
iLOGP 2.09
XLOGP3 1.66
WLOGP 1.10
MLOGP 1.08
ESOL Log S -1.48
ESOL Solubility (mg/ml) 5.27
ESOL Solubility (mol/l) 0.033
ESOL Class: esol_class Very soluble
Ali Log S -2.25
Ali Solubility (mg/ml) 0.9
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.43
Silicos-IT Solubility (mg/ml) 6.02
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.10
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.667
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.711
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