Octahydro-2H-1-benzopyran-2-one
| Common Name: |
Octahydro-2H-1-benzopyran-2-one |
| IUPAC Name: |
3,4,4a,5,6,7,8,8a-octahydrochromen-2-one |
| Molecular Formula: |
C9H14O2 |
| SMILES: |
C1CCC2C(C1)CCC(=O)O2 |
| Inchi: |
1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2 |
| Inchi Key: |
MSFLYJIWLHSQLG-UHFFFAOYSA-N |
| Cas No: |
4430-31-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
154.21 |
| Mass (g/mol) |
154.099 |
| Molar Refractivity |
42.43 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
293.00 to 294.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.006 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.89 |
| LogP |
1.882 |
| iLOGP |
1.97 |
| XLOGP3 |
1.89 |
| WLOGP |
1.88 |
| MLOGP |
1.88 |
| ESOL Log S |
-1.99 |
| ESOL Solubility (mg/ml) |
1.59 |
| ESOL Solubility (mol/l) |
0.01 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.06 |
| Ali Solubility (mg/ml) |
1.33 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.53 |
| Silicos-IT Solubility (mg/ml) |
4.56 |
| Silicos-IT Solubility (mol/l) |
0.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.90 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.493 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.851 |
| 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 |
