Arbutin
IUPAC NAme: -
CAS Number: 497-76-7
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 11 |
กระแจะ |
- |
Hesperethusa crenulata (Roxb.) Roem. |
Rutaceae |
2D Structure
Compound Properties
Smile
OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Physicochemical Properties
| Formula |
C12H16O7 |
| Molecular wieght(g/mol) |
272.25 |
| Num. of Heavy atoms |
19 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.50 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
5 |
| Molar Refractivity |
62.61 |
| TPSA (square Angstrom) |
119.61 |
Lipophilicity
| iLOGP |
1.64 |
| XLOGP3 |
-1.35 |
| WLOGP |
-1.43 |
| MLOGP |
-1.49 |
| Silicos-IT LOGP |
-1.22 |
| Consensus LOGP |
-0.77 |
Water Solubility
| ESOL |
|
| LogS |
-0.71 |
Solubility(mg/ml) |
5.27E+01 |
Solubility(mol/l) |
1.94E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.66 |
Solubility(mg/ml) |
5.93E+01 |
Solubility(mol/l) |
2.18E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
0.36 |
Solubility(mg/ml) |
6.18E+02 |
Solubility(mol/l) |
2.27E+00 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-8.92 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| 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 |
4.18 |
