(Tetrahydrofuryl)methyl phenylacetate

Odors

Receptor Interaction

No receptors available

General Information

Common Name: (Tetrahydrofuryl)methyl phenylacetate
IUPAC Name: oxolan-2-ylmethyl 2-phenylacetate
Molecular Formula: C13H16O3
SMILES: C1CC(OC1)COC(=O)CC2=CC=CC=C2
Inchi: 1S/C13H16O3/c14-13(9-11-5-2-1-3-6-11)16-10-12-7-4-8-15-12/h1-3,5-6,12H,4,7-10H2
Inchi Key: WFCXNQRMOLKRMG-UHFFFAOYSA-N
Cas No: 5421-00-1

Functional Group

Esters
Furan

Drug Likeness

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

Cross References

PubChem: 95395
Zinc: ZINC1874302
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 220.26
Mass (g/mol) 220.11
Molar Refractivity 60.51
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings 2
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 320.00 to 321.00
Vapor Pressure (mmHg@25.00 °C) 0.00016
Vapor Density (Air =1) 7.5
Fraction Csp3 0.46
LogP 1.951
iLOGP 2.69
XLOGP3 2.12
WLOGP 1.95
MLOGP 1.86
ESOL Log S -2.49
ESOL Solubility (mg/ml) 0.715
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.50
Ali Solubility (mg/ml) 0.7
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.52
Silicos-IT Solubility (mg/ml) 0.07
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) -6.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.765
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.586
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