Furan, 3-methyl-2-(3-methyl-2-butenyl)-
| Common Name: |
Furan, 3-methyl-2-(3-methyl-2-butenyl)- |
| IUPAC Name: |
3-methyl-2-(3-methylbut-2-enyl)furan |
| Molecular Formula: |
C10H14O |
| SMILES: |
CC1=C(OC=C1)CC=C(C)C |
| Inchi: |
1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6-7H,5H2,1-3H3 |
| Inchi Key: |
UTSGPHXOHJSDBC-UHFFFAOYSA-N |
| Cas No: |
15186-51-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
150.22 |
| Mass (g/mol) |
150.104 |
| Molar Refractivity |
47.39 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
13.14 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
194.00 to 195.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.608 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.40 |
| LogP |
3.097 |
| iLOGP |
2.62 |
| XLOGP3 |
3.31 |
| WLOGP |
3.10 |
| MLOGP |
2.05 |
| ESOL Log S |
-3.06 |
| ESOL Solubility (mg/ml) |
0.131 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.26 |
| Ali Solubility (mg/ml) |
0.08 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.25 |
| Silicos-IT Solubility (mg/ml) |
0.08 |
| 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) |
-4.87 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.796 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.43 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| 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 |
