Naphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-
| Common Name: |
Naphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)- |
| IUPAC Name: |
4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene |
| Molecular Formula: |
C5H10O2 |
| SMILES: |
CC1=CCC2C(C1)C(CC=C2C)C(C)C |
| Inchi: |
1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3 |
| Inchi Key: |
USDOQCCMRDNVAH-UHFFFAOYSA-N |
| Cas No: |
29350-73-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
102.13 |
| Mass (g/mol) |
204.188 |
| Molar Refractivity |
27.51 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
2 |
| TPSA |
37.30 |
| Hetero Atoms |
0 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
261.00 to 262.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
4.581 |
| iLOGP |
1.22 |
| XLOGP3 |
0.17 |
| WLOGP |
0.35 |
| MLOGP |
0.08 |
| ESOL Log S |
-0.45 |
| ESOL Solubility (mg/ml) |
36.4 |
| ESOL Solubility (mol/l) |
0.356 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.51 |
| Ali Solubility (mg/ml) |
31.5 |
| Ali Solubility (mol/l) |
0.31 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.41 |
| Silicos-IT Solubility (mg/ml) |
40.1 |
| Silicos-IT Solubility (mol/l) |
0.39 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.80 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.83 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.399 |
| 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 |
