1,3-Dioxolane, 2,4-dimethyl-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-
| Common Name: |
1,3-Dioxolane, 2,4-dimethyl-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)- |
| IUPAC Name: |
2,4-dimethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolane |
| Molecular Formula: |
C9H14O |
| SMILES: |
CC1COC(O1)(C)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C |
| Inchi: |
1S/C19H28O2/c1-13-12-20-19(6,21-13)14-7-8-15-16(11-14)18(4,5)10-9-17(15,2)3/h7-8,11,13H,9-10,12H2,1-6H3 |
| Inchi Key: |
JEPWTUCYPWOCQV-UHFFFAOYSA-N |
| Cas No: |
131812-67-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
138.21 |
| Mass (g/mol) |
288.209 |
| Molar Refractivity |
42.73 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
3 |
| TPSA |
17.07 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
303.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000076 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
4.644 |
| iLOGP |
1.93 |
| XLOGP3 |
1.89 |
| WLOGP |
2.18 |
| MLOGP |
1.89 |
| ESOL Log S |
-1.82 |
| ESOL Solubility (mg/ml) |
2.08 |
| ESOL Solubility (mol/l) |
0.015 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.87 |
| Ali Solubility (mg/ml) |
1.86 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.53 |
| Silicos-IT Solubility (mg/ml) |
4.07 |
| 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) |
-5.80 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.957 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.524 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
