4,7-Dimethyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one
| Common Name: |
4,7-Dimethyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one |
| IUPAC Name: |
4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one |
| Molecular Formula: |
C9H18O |
| SMILES: |
CC1CCC2C(COC(=O)C2C1)C |
| Inchi: |
1S/C11H18O2/c1-7-3-4-9-8(2)6-13-11(12)10(9)5-7/h7-10H,3-6H2,1-2H3 |
| Inchi Key: |
BKHNAQFDRGQBCM-UHFFFAOYSA-N |
| Cas No: |
13341-72-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
142.24 |
| Mass (g/mol) |
182.131 |
| Molar Refractivity |
45.58 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
6 |
| Rings |
2 |
| TPSA |
17.07 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
302.00 to 303.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.89 |
| LogP |
1.904 |
| iLOGP |
2.40 |
| XLOGP3 |
2.97 |
| WLOGP |
2.79 |
| MLOGP |
2.39 |
| ESOL Log S |
-2.20 |
| ESOL Solubility (mg/ml) |
0.904 |
| ESOL Solubility (mol/l) |
0.006 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.99 |
| Ali Solubility (mg/ml) |
0.15 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.65 |
| Silicos-IT Solubility (mg/ml) |
0.32 |
| 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) |
-5.06 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.668 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.679 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
