1,1,6-Trimethyl-1,2-dihydronaphthalene
| Common Name: |
1,1,6-Trimethyl-1,2-dihydronaphthalene |
| IUPAC Name: |
1,1,6-trimethyl-2H-naphthalene |
| Molecular Formula: |
C13H16 |
| SMILES: |
CC1=CC2=C(C=C1)C(CC=C2)(C)C |
| Inchi: |
1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3 |
| Inchi Key: |
RTUMCNDCAVLXEP-UHFFFAOYSA-N |
| Cas No: |
30364-38-6 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
172.27 |
| Mass (g/mol) |
172.125 |
| Molar Refractivity |
58.65 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
0.00 |
| Hetero Atoms |
0 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
241.00 to 242.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.054 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.38 |
| LogP |
3.69 |
| iLOGP |
2.77 |
| XLOGP3 |
4.25 |
| WLOGP |
3.58 |
| MLOGP |
4.84 |
| ESOL Log S |
-3.93 |
| ESOL Solubility (mg/ml) |
0.02 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.96 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.18 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.33 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.142 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.588 |
| 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 |
