2-Tert-butyl-5-methyl-2-propyl-2,5-dihydrofuran
| Common Name: |
2-Tert-butyl-5-methyl-2-propyl-2,5-dihydrofuran |
| IUPAC Name: |
5-tert-butyl-2-methyl-5-propyl-2H-furan |
| Molecular Formula: |
C14H23NO |
| SMILES: |
CCCC1(C=CC(O1)C)C(C)(C)C |
| Inchi: |
1S/C12H22O/c1-6-8-12(11(3,4)5)9-7-10(2)13-12/h7,9-10H,6,8H2,1-5H3 |
| Inchi Key: |
BWJMAXUUBRFWGV-UHFFFAOYSA-N |
| Cas No: |
871465-49-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
221.34 |
| Mass (g/mol) |
182.167 |
| Molar Refractivity |
69.35 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
29.10 |
| Hetero Atoms |
1 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
217.00 to 218.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.196 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.64 |
| LogP |
3.546 |
| iLOGP |
3.26 |
| XLOGP3 |
3.35 |
| WLOGP |
3.14 |
| MLOGP |
2.69 |
| ESOL Log S |
-2.86 |
| ESOL Solubility (mg/ml) |
0.305 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.64 |
| Ali Solubility (mg/ml) |
0.05 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.04 |
| Silicos-IT Solubility (mg/ml) |
0.2 |
| 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) |
-5.27 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.9 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.233 |
| 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 |
