Decahydro-2-naphthyl formate
| Common Name: |
Decahydro-2-naphthyl formate |
| IUPAC Name: |
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl formate |
| Molecular Formula: |
H8N2S |
| SMILES: |
C1CCC2CC(CCC2C1)OC=O |
| Inchi: |
1S/C11H18O2/c12-8-13-11-6-5-9-3-1-2-4-10(9)7-11/h8-11H,1-7H2 |
| Inchi Key: |
NMFWOBQDDWFAAB-UHFFFAOYSA-N |
| Cas No: |
10519-12-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
68.14 |
| Mass (g/mol) |
182.131 |
| Molar Refractivity |
11.97 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
0.00 |
| Hetero Atoms |
2 |
| Heavy Atoms |
3 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
253.00 to 254.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.018 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.91 |
| LogP |
2.518 |
| iLOGP |
2.51 |
| XLOGP3 |
3.50 |
| WLOGP |
2.52 |
| MLOGP |
2.48 |
| ESOL Log S |
-3.04 |
| ESOL Solubility (mg/ml) |
0.165 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.74 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.65 |
| Silicos-IT Solubility (mg/ml) |
4.05 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.93 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.61 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.752 |
| 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 |
