Octane, 1-ethoxy-3,7-dimethyl-
| Common Name: |
Octane, 1-ethoxy-3,7-dimethyl- |
| IUPAC Name: |
1-ethoxy-3,7-dimethyloctane |
| Molecular Formula: |
C12H26O |
| SMILES: |
CCOCCC(C)CCCC(C)C |
| Inchi: |
1S/C12H26O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h11-12H,5-10H2,1-4H3 |
| Inchi Key: |
HCHHIPCZJSRFRT-UHFFFAOYSA-N |
| Cas No: |
22810-10-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
186.33 |
| Mass (g/mol) |
86.198 |
| Molar Refractivity |
60.88 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
8 |
| Rings |
|
| TPSA |
9.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
207.03 |
| Vapor Pressure (mmHg@25.00 °C) |
0.331 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
3.875 |
| iLOGP |
3.71 |
| XLOGP3 |
4.55 |
| WLOGP |
3.88 |
| MLOGP |
3.41 |
| ESOL Log S |
-3.33 |
| ESOL Solubility (mg/ml) |
0.086 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.47 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.70 |
| Silicos-IT Solubility (mg/ml) |
0.04 |
| 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) |
-4.21 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.933 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.941 |
| 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 |
