Salicylic acid
IUPAC name: 2-hydroxybenzoic acid
CAS Number: 69-72-7
Class: Organic acid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 20 |
เห็ดกระดุม |
button mushroom |
Agaricus bisporus |
Agaricaceae |
2D Structure
Compound Properties
SMILES
OC(=O)c1ccccc1O
Physicochemical Properties
| Formula |
C7H6O3 |
| Molecular wieght(g/mol) |
138.12 |
| Num. of Heavy atoms |
10 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
35.42 |
| TPSA (square Angstrom) |
57.53 |
Lipophilicity
| iLOGP |
1.13 |
| XLOGP3 |
2.26 |
| WLOGP |
1.09 |
| MLOGP |
0.99 |
| Silicos-IT LOGP |
0.74 |
| Consensus LOGP |
1.24 |
Water Solubility
| ESOL |
|
| LogS |
-2.50 |
Solubility(mg/ml) |
4.39E-01 |
Solubility(mol/l) |
3.18E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.10 |
Solubility(mg/ml) |
1.09E-01 |
Solubility(mol/l) |
7.86E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-1.17 |
Solubility(mg/ml) |
9.40E+00 |
Solubility(mol/l) |
6.81E-02 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.54 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.00 |
