1-Naphthalenol, 5,6,7,8-tetrahydro-2,5-dimethyl-8-(1-methylethyl)-
| Common Name: |
1-Naphthalenol, 5,6,7,8-tetrahydro-2,5-dimethyl-8-(1-methylethyl)- |
| IUPAC Name: |
2,5-dimethyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol |
| Molecular Formula: |
C10H12O3 |
| SMILES: |
CC1CCC(C2=C1C=CC(=C2O)C)C(C)C |
| Inchi: |
1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(16)14(12)13/h6,8-10,12,16H,5,7H2,1-4H3 |
| Inchi Key: |
YXYMGKMWKSMRAB-UHFFFAOYSA-N |
| Cas No: |
95908-33-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
180.20 |
| Mass (g/mol) |
218.167 |
| Molar Refractivity |
48.80 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
35.53 |
| Hetero Atoms |
1 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.30 |
| LogP |
4.338 |
| iLOGP |
2.36 |
| XLOGP3 |
1.77 |
| WLOGP |
1.55 |
| MLOGP |
1.67 |
| ESOL Log S |
-2.15 |
| ESOL Solubility (mg/ml) |
1.28 |
| ESOL Solubility (mol/l) |
0.007 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.13 |
| Ali Solubility (mg/ml) |
1.32 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.00 |
| Silicos-IT Solubility (mg/ml) |
0.18 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.14 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.774 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.794 |
| 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 |
0 |
| OCT2 inhibitor |
0 |
