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Butyl phenylacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Butyl phenylacetate
IUPAC Name: butyl 2-phenylacetate
Molecular Formula: C11H14O3
SMILES: CCCCOC(=O)CC1=CC=CC=C1
Inchi: 1S/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
Inchi Key: LDOXTQYWWYXYSQ-UHFFFAOYSA-N
Cas No: 122-43-0

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 31210
Zinc: ZINC2015545
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.23
Mass (g/mol) 192.115
Molar Refractivity 54.54
Net Charge
HBD 1
HBA 3
Rt Bonds 4
Rings 1
TPSA 46.53
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 258.00 to 260.00
Vapor Pressure (mmHg@25.00 °C) 0.011
Vapor Density (Air =1)
Fraction Csp3 0.36
LogP 2.572
iLOGP 2.09
XLOGP3 1.11
WLOGP 1.92
MLOGP 1.42
ESOL Log S -1.80
ESOL Solubility (mg/ml) 3.1
ESOL Solubility (mol/l) 0.016
ESOL Class: esol_class Very soluble
Ali Log S -1.68
Ali Solubility (mg/ml) 4.06
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -3.10
Silicos-IT Solubility (mg/ml) 0.16
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) -6.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.033
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.669
Carcinogenicity (Binary) 1
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