Adenosine
IUPAC name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CAS Number: 58-61-7
Class: Nucleoside
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
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
Physicochemical Properties
| Formula |
C10H13N5O4 |
| Molecular wieght(g/mol) |
267.24 |
| Num. of Heavy atoms |
19 |
| Num. of Aromatic Heavy atoms |
9 |
| Fraction Csp3 |
0.50 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
62.67 |
| TPSA (square Angstrom) |
139.54 |
Lipophilicity
| iLOGP |
0.61 |
| XLOGP3 |
-1.05 |
| WLOGP |
-2.30 |
| MLOGP |
-2.32 |
| Silicos-IT LOGP |
-2.37 |
| Consensus LOGP |
-1.49 |
Water Solubility
| ESOL |
|
| LogS |
-1.05 |
Solubility(mg/ml) |
2.36E+01 |
Solubility(mol/l) |
8.83E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.39 |
Solubility(mg/ml) |
1.08E+01 |
Solubility(mol/l) |
4.06E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
0.41 |
Solubility(mg/ml) |
6.85E+02 |
Solubility(mol/l) |
2.56E+00 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| 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) |
-8.68 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| 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 |
3.86 |
Biological Activity
| Biological Activity |
JID |
| Anti-inflammatory |
12 |
| Antianxiety |
12 |
