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2-Phenoxyethyl butyrate

Odors

Receptor Interaction

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

General Information

Common Name: 2-Phenoxyethyl butyrate
IUPAC Name: 2-phenoxyethyl butanoate
Molecular Formula: C12H16O3
SMILES: CCCC(=O)OCCOC1=CC=CC=C1
Inchi: 1S/C12H16O3/c1-2-6-12(13)15-10-9-14-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
Inchi Key: OOZDRLVUFHSKIQ-UHFFFAOYSA-N
Cas No: 23511-70-8

Functional Group

Esters
Ethers

Drug Likeness

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

Cross References

PubChem: 90136
Zinc: ZINC1596143
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 208.25
Mass (g/mol) 208.11
Molar Refractivity 58.25
Net Charge
HBD
HBA 3
Rt Bonds 7
Rings 1
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 250.00 to 252.00
Vapor Pressure (mmHg@25.00 °C) 0.004
Vapor Density (Air =1)
Fraction Csp3 0.42
LogP 2.409
iLOGP 2.54
XLOGP3 2.61
WLOGP 2.41
MLOGP 2.25
ESOL Log S -2.61
ESOL Solubility (mg/ml) 0.512
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.01
Ali Solubility (mg/ml) 0.21
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.84
Silicos-IT Solubility (mg/ml) 0.03
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) -5.72
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.862
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.516
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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