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2-Phenylpropyl butyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Phenylpropyl butyrate
IUPAC Name: 2-phenylpropyl butanoate
Molecular Formula: C13H20O
SMILES: CCCC(=O)OCC(C)C1=CC=CC=C1
Inchi: 1S/C13H18O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
Inchi Key: SKLXPNZDCBPHCS-UHFFFAOYSA-N
Cas No: 80866-83-7

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 576263
Zinc: ZINC2534775
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 192.30
Mass (g/mol) 206.131
Molar Refractivity 61.48
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings 1
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 268.00 to 272.00
Vapor Pressure (mmHg@25.00 °C) 0.005
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 3.133
iLOGP 2.73
XLOGP3 2.43
WLOGP 3.66
MLOGP 2.94
ESOL Log S -2.37
ESOL Solubility (mg/ml) 0.83
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.43
Ali Solubility (mg/ml) 0.71
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.35
Silicos-IT Solubility (mg/ml) 0.09
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) -5.75
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.625
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.951
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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