3,4,4a,5,8,8a(Or 3,4,4a,7,8,8a)-hexahydro-3,3,6,7-tetramethyl-1H-2-benzopyran
| Common Name: |
3,4,4a,5,8,8a(Or 3,4,4a,7,8,8a)-hexahydro-3,3,6,7-tetramethyl-1H-2-benzopyran |
| IUPAC Name: |
(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene |
| Molecular Formula: |
C8H11N2O |
| SMILES: |
CC1CC2CC(COC2CC1C)(C)C |
| Inchi: |
1S/C13H24O/c1-9-5-11-7-13(3,4)8-14-12(11)6-10(9)2/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12-/m1/s1 |
| Inchi Key: |
QJXQUYFHUHWIDD-NOOOWODRSA-N |
| Cas No: |
72429-08-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
151.19 |
| Mass (g/mol) |
196.183 |
| Molar Refractivity |
42.99 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
33.84 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
200.00 |
| Vapor Pressure (mmHg@25.00 °C) |
4.8 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.38 |
| LogP |
3.484 |
| iLOGP |
-2.42 |
| XLOGP3 |
0.60 |
| WLOGP |
0.65 |
| MLOGP |
0.39 |
| ESOL Log S |
-1.49 |
| ESOL Solubility (mg/ml) |
4.86 |
| ESOL Solubility (mol/l) |
0.032 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.88 |
| Ali Solubility (mg/ml) |
19.7 |
| Ali Solubility (mol/l) |
0.13 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.92 |
| Silicos-IT Solubility (mg/ml) |
1.81 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.80 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.261 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.725 |
| 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 |
1 |
| OCT2 inhibitor |
0 |
