3,6-Dihydro-4-methyl-2-phenyl-2H-pyran
| Common Name: |
3,6-Dihydro-4-methyl-2-phenyl-2H-pyran |
| IUPAC Name: |
4-methyl-2-phenyl-3,6-dihydro-2H-pyran |
| Molecular Formula: |
C12H14O |
| SMILES: |
CC1=CCOC(C1)C2=CC=CC=C2 |
| Inchi: |
1S/C12H14O/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3 |
| Inchi Key: |
SWOPLXXJAVYFPY-UHFFFAOYSA-N |
| Cas No: |
60335-71-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
174.24 |
| Mass (g/mol) |
174.104 |
| Molar Refractivity |
53.94 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
9.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
256.00 to 257.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.025 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
3.094 |
| iLOGP |
2.57 |
| XLOGP3 |
2.21 |
| WLOGP |
2.77 |
| MLOGP |
2.58 |
| ESOL Log S |
-2.59 |
| ESOL Solubility (mg/ml) |
0.45 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.04 |
| Ali Solubility (mg/ml) |
1.6 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.43 |
| Silicos-IT Solubility (mg/ml) |
0.06 |
| 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) |
-5.79 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.658 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.485 |
| 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 |
1 |
| OCT2 inhibitor |
0 |
