Glycerin
IUPAC name: 1,2,3-Propanetriol
CAS Number: 56-81-5
Class: Polyol compound
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 2 |
ถั่งเช่าทิเบต |
caterpillar fungus |
Cordyceps sinensis (Berk.) Sacc. |
Ophiocordycipitaceae |
2D Structure
Compound Properties
SMILES
OCC(CO)O
Physicochemical Properties
| Formula |
C3H8O3 |
| Molecular wieght(g/mol) |
92.09 |
| Num. of Heavy atoms |
6 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
20.02 |
| TPSA (square Angstrom) |
60.69 |
Lipophilicity
| iLOGP |
0.45 |
| XLOGP3 |
-1.76 |
| WLOGP |
-1.67 |
| MLOGP |
-1.51 |
| Silicos-IT LOGP |
-0.96 |
| Consensus LOGP |
-1.09 |
Water Solubility
| ESOL |
|
| LogS |
0.83 |
Solubility(mg/ml) |
6.22E+02 |
Solubility(mol/l) |
6.76E+00 |
Class |
Highly soluble |
| Ali |
|
| LogS |
1.00 |
Solubility(mg/ml) |
9.22E+02 |
Solubility(mol/l) |
1.00E+01 |
Class |
Highly soluble |
| Silicos-IT |
|
| LogS |
1.08 |
Solubility(mg/ml) |
1.11E+03 |
Solubility(mol/l) |
1.20E+01 |
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) |
-8.11 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.31 |
