3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran
| Common Name: |
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran |
| IUPAC Name: |
3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran |
| Molecular Formula: |
C7H10N2O |
| SMILES: |
CC1COC2C1CCC(=C2)C |
| Inchi: |
1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3 |
| Inchi Key: |
KBPPPUZMFQKLNP-UHFFFAOYSA-N |
| Cas No: |
70786-44-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
138.17 |
| Mass (g/mol) |
152.12 |
| Molar Refractivity |
38.46 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
35.01 |
| Hetero Atoms |
1 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
207.00 to 208.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.331 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.43 |
| LogP |
2.378 |
| iLOGP |
1.98 |
| XLOGP3 |
0.84 |
| WLOGP |
1.10 |
| MLOGP |
0.01 |
| ESOL Log S |
-1.60 |
| ESOL Solubility (mg/ml) |
3.44 |
| ESOL Solubility (mol/l) |
0.025 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.16 |
| Ali Solubility (mg/ml) |
9.6 |
| Ali Solubility (mol/l) |
0.07 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.52 |
| Silicos-IT Solubility (mg/ml) |
0.41 |
| 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) |
-6.55 |
| Bioavailability Score |
0.55 |
| Caco2 |
|
| Human Intestinal Absorption |
|
| Plasm Protein Binding |
|
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
|
| Acute Oral Toxicity |
|
| Carcinogenicity (Binary) |
|
| Carcinogenicity (Trinary) |
null |
| Eye Irritation |
|
| Hepatotoxicity |
|
| Androgen Receptor Binding |
|
| Aromatase Binding |
|
| Estrogen Receptor Binding |
|
| Glucocorticoid Receptor Binding |
|
| Thyroid Receptor Binding |
|
| BRCP inhibitor |
|
| BSEP inhibitor |
|
| OATP1B1 inhibitor |
|
| OATP1B3 inhibitor |
|
| OATP2B1 inhibitor |
|
| OCT1 inhibitor |
|
| OCT2 inhibitor |
|
