(Tetrahydrofuryl)methyl phenylacetate
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 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
0 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
0 |
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 |
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 |