1-[(3Ar,7aS)-3a,4,7,7a-tetrahydro-3H-inden-5-yl]ethanone
| Common Name: |
1-[(3Ar,7aS)-3a,4,7,7a-tetrahydro-3H-inden-5-yl]ethanone |
| IUPAC Name: |
1-[(3aR,7aS)-3a,4,7,7a-tetrahydro-3H-inden-5-yl]ethanone |
| Molecular Formula: |
C11H14O |
| SMILES: |
CC(=O)C1=CCC2C=CCC2C1 |
| Inchi: |
1S/C11H14O/c1-8(12)10-6-5-9-3-2-4-11(9)7-10/h2-3,6,9,11H,4-5,7H2,1H3/t9-,11+/m0/s1 |
| Inchi Key: |
HPNYRWXBUHDLFO-GXSJLCMTSA-N |
| Cas No: |
79044-50-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
162.23 |
| Mass (g/mol) |
162.104 |
| Molar Refractivity |
50.01 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
270.5 |
| Vapor Pressure (mmHg@25.00 °C) |
0.007 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.55 |
| LogP |
2.488 |
| iLOGP |
2.23 |
| XLOGP3 |
1.99 |
| WLOGP |
2.49 |
| MLOGP |
2.39 |
| ESOL Log S |
-2.03 |
| ESOL Solubility (mg/ml) |
1.5 |
| ESOL Solubility (mol/l) |
0.009 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-1.97 |
| Ali Solubility (mg/ml) |
1.72 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.52 |
| Silicos-IT Solubility (mg/ml) |
4.85 |
| 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) |
-5.88 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.973 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.691 |
| 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 |
