3,4,6,7,8,9-Hexahydro-4,6,6,9,9-pentamethyl-1H-naphtho[2,3-c]pyran
| Common Name: |
3,4,6,7,8,9-Hexahydro-4,6,6,9,9-pentamethyl-1H-naphtho[2,3-c]pyran |
| IUPAC Name: |
4,6,6,9,9-pentamethyl-3,4,7,8-tetrahydro-1H-benzo[g]isochromene |
| Molecular Formula: |
C18H26O |
| SMILES: |
CC1COCC2=CC3=C(C=C12)C(CCC3(C)C)(C)C |
| Inchi: |
1S/C18H26O/c1-12-10-19-11-13-8-15-16(9-14(12)13)18(4,5)7-6-17(15,2)3/h8-9,12H,6-7,10-11H2,1-5H3 |
| Inchi Key: |
HIEQGQHLWHRFOV-UHFFFAOYSA-N |
| Cas No: |
1922-67-4 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
258.40 |
| Mass (g/mol) |
258.198 |
| Molar Refractivity |
81.39 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
3 |
| TPSA |
9.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
122.00 to 134.00 @ 3.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.000217 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
4.669 |
| iLOGP |
3.49 |
| XLOGP3 |
6.19 |
| WLOGP |
4.52 |
| MLOGP |
4.19 |
| ESOL Log S |
-5.58 |
| ESOL Solubility (mg/ml) |
0.001 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.17 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-5.76 |
| 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) |
-3.48 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.837 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.083 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| 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 |
1 |
| OCT2 inhibitor |
0 |
