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Ethyl 5-hydroxydecanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl 5-hydroxydecanoate
IUPAC Name: ethyl 5-hydroxydecanoate
Molecular Formula: C8H14O2
SMILES: CCCCCC(CCCC(=O)OCC)O
Inchi: 1S/C12H24O3/c1-3-5-6-8-11(13)9-7-10-12(14)15-4-2/h11,13H,3-10H2,1-2H3
Inchi Key: JZHPHZPSKLWKPM-UHFFFAOYSA-N
Cas No: 75587-06-3

Functional Group

Alcohols
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 13580494
Zinc: ZINC34099368
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 216.173
Molar Refractivity 39.74
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 29.60
Hetero Atoms 3
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 280.00 to 299.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 2.661
iLOGP 2.26
XLOGP3 1.82
WLOGP 1.53
MLOGP 0.76
ESOL Log S -1.54
ESOL Solubility (mg/ml) 4.12
ESOL Solubility (mol/l) 0.029
ESOL Class: esol_class Very soluble
Ali Log S -2.06
Ali Solubility (mg/ml) 1.23
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.64
Silicos-IT Solubility (mg/ml) 3.26
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.88
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.593
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.739
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 1
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