Furandiol
IUPAC name: (5,5,8,9)-5,7,7-trimethyl-4,5,6,8,8,9-hexahydroazuleno[5,6-c]furan-5,9-diol
CAS Number: 59684-34-3
Class: Alcohol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 37 |
เห็ดหล่มขาว |
milk-white russula |
Russula delica Fr. |
Russulaceae |
2D Structure
Compound Properties
SMILES
O[C@H]1[C@@H]2CC(C[C@@H]2[C@@](Cc2c1coc2)(C)O)(C)C
Physicochemical Properties
| Formula |
C15H22O3 |
| Molecular wieght(g/mol) |
250.33 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
5 |
| Fraction Csp3 |
0.73 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
69.78 |
| TPSA (square Angstrom) |
53.60 |
Lipophilicity
| iLOGP |
2.47 |
| XLOGP3 |
1.93 |
| WLOGP |
2.35 |
| MLOGP |
1.70 |
| Silicos-IT LOGP |
2.45 |
| Consensus LOGP |
2.18 |
Water Solubility
| ESOL |
|
| LogS |
-2.81 |
Solubility(mg/ml) |
3.85E-01 |
Solubility(mol/l) |
1.54E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.68 |
Solubility(mg/ml) |
5.24E-01 |
Solubility(mol/l) |
2.09E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.13 |
Solubility(mg/ml) |
1.85E-01 |
Solubility(mol/l) |
7.38E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.46 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
4.46 |
