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Ethyl 5-hydroxyoctanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl 5-hydroxyoctanoate
IUPAC Name: ethyl 5-hydroxyoctanoate
Molecular Formula: C10H20O3
SMILES: CCCC(CCCC(=O)OCC)O
Inchi: 1S/C10H20O3/c1-3-6-9(11)7-5-8-10(12)13-4-2/h9,11H,3-8H2,1-2H3
Inchi Key: GIFGDAGRKYHDLN-UHFFFAOYSA-N
Cas No: 75587-05-2

Functional Group

Acid
Esters

Drug Likeness

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

Cross References

PubChem: 6432923
Zinc: ZINC115643581
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 188.26
Mass (g/mol) 188.141
Molar Refractivity 52.63
Net Charge
HBD 1
HBA 3
Rt Bonds 8
Rings
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 252.00 to 254.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.90
LogP 1.881
iLOGP 2.45
XLOGP3 1.76
WLOGP 1.88
MLOGP 1.70
ESOL Log S -1.59
ESOL Solubility (mg/ml) 4.86
ESOL Solubility (mol/l) 0.026
ESOL Class: esol_class Very soluble
Ali Log S -2.35
Ali Solubility (mg/ml) 0.83
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.25
Silicos-IT Solubility (mg/ml) 1.06
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) -6.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.52
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.069
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