3-Hydroxy-4,5-dimethylfuran-2(5H)-one
| Strength: |
very high |
| Evidences: |
|
25977809
Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.
|
|
| Common Name: |
3-Hydroxy-4,5-dimethylfuran-2(5H)-one |
| IUPAC Name: |
4-hydroxy-2,3-dimethyl-2H-furan-5-one |
| Molecular Formula: |
C6H8O3 |
| SMILES: |
CC1C(=C(C(=O)O1)O)C |
| Inchi: |
1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3 |
| Inchi Key: |
UNYNVICDCJHOPO-UHFFFAOYSA-N |
| Cas No: |
28664-35-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
128.13 |
| Mass (g/mol) |
128.047 |
| Molar Refractivity |
31.22 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
46.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
25.00 to 29.00 |
| Boiling Point (°C@760.00mm Hg) |
81.00 @ 6.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
0.764 |
| iLOGP |
1.34 |
| XLOGP3 |
0.39 |
| WLOGP |
0.76 |
| MLOGP |
-0.11 |
| ESOL Log S |
-0.88 |
| ESOL Solubility (mg/ml) |
16.9 |
| ESOL Solubility (mol/l) |
0.132 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.93 |
| Ali Solubility (mg/ml) |
14.9 |
| Ali Solubility (mol/l) |
0.12 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.52 |
| Silicos-IT Solubility (mg/ml) |
38.9 |
| Silicos-IT Solubility (mol/l) |
0.3 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.80 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.414 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.793 |
| 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 |
