2H-Pyran-2-one, 5,6-dihydro-6-pentyl-, (R)-
| Common Name: |
2H-Pyran-2-one, 5,6-dihydro-6-pentyl-, (R)- |
| IUPAC Name: |
(2R)-2-pentyl-2,3-dihydropyran-6-one |
| Molecular Formula: |
C6H10O2 |
| SMILES: |
CCCCCC1CC=CC(=O)O1 |
| Inchi: |
1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,8-9H,2-4,6-7H2,1H3/t9-/m1/s1 |
| Inchi Key: |
NEDIAPMWNCQWNW-SECBINFHSA-N |
| Cas No: |
51154-96-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
114.14 |
| Mass (g/mol) |
168.115 |
| Molar Refractivity |
31.77 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
170.00 to 174.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
2.438 |
| iLOGP |
2.14 |
| XLOGP3 |
1.31 |
| WLOGP |
1.13 |
| MLOGP |
1.17 |
| ESOL Log S |
-1.17 |
| ESOL Solubility (mg/ml) |
7.63 |
| ESOL Solubility (mol/l) |
0.067 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.46 |
| Ali Solubility (mg/ml) |
3.93 |
| Ali Solubility (mol/l) |
0.03 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.78 |
| Silicos-IT Solubility (mg/ml) |
18.9 |
| Silicos-IT Solubility (mol/l) |
0.17 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.07 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.789 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.065 |
| 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 |
