1-(2,3-Dihydro-1,1,2,3,3-pentamethyl-1H-inden-5-yl)ethan-1-one
| Common Name: |
1-(2,3-Dihydro-1,1,2,3,3-pentamethyl-1H-inden-5-yl)ethan-1-one |
| IUPAC Name: |
1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)ethanone |
| Molecular Formula: |
C16H22O |
| SMILES: |
CC1C(C2=C(C1(C)C)C=C(C=C2)C(=O)C)(C)C |
| Inchi: |
1S/C16H22O/c1-10(17)12-7-8-13-14(9-12)16(5,6)11(2)15(13,3)4/h7-9,11H,1-6H3 |
| Inchi Key: |
DALKDFNESXMXHW-UHFFFAOYSA-N |
| Cas No: |
4755-83-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
230.35 |
| Mass (g/mol) |
230.167 |
| Molar Refractivity |
73.06 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
324.00 to 325.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000253 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.56 |
| LogP |
4.094 |
| iLOGP |
2.97 |
| XLOGP3 |
4.44 |
| WLOGP |
4.09 |
| MLOGP |
3.62 |
| ESOL Log S |
-4.26 |
| ESOL Solubility (mg/ml) |
0.013 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.52 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-5.25 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.55 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.755 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.169 |
| 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 |
