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Methyl 4-phenylbutyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Methyl 4-phenylbutyrate
IUPAC Name: methyl 4-phenylbutanoate
Molecular Formula: C6H8O2
SMILES: COC(=O)CCCC1=CC=CC=C1
Inchi: 1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
Inchi Key: YRYZGVBKMWFWGT-UHFFFAOYSA-N
Cas No: 2046-17-5

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 281254
Zinc: ZINC1720924
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.13
Mass (g/mol) 178.099
Molar Refractivity 29.65
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 258.00 to 259.00
Vapor Pressure (mmHg@25.00 °C) 0.013
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.182
iLOGP 1.71
XLOGP3 1.03
WLOGP 1.23
MLOGP 0.77
ESOL Log S -1.12
ESOL Solubility (mg/ml) 8.54
ESOL Solubility (mol/l) 0.076
ESOL Class: esol_class Very soluble
Ali Log S -1.17
Ali Solubility (mg/ml) 7.54
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -1.10
Silicos-IT Solubility (mg/ml) 8.89
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.25
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.653
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.214
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