3-pyridinecarboxylic acid
IUPAC name: pyridine-3-carboxylic acid
CAS Number: 59-67-6
Class: Organic acid
Mushrooms contain this compound
3 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
| 13 |
เห็ดหอม |
shiitake |
Lentinus edodes (Berk.) Sing. |
Marasmiaceae |
| 20 |
เห็ดกระดุม |
button mushroom |
Agaricus bisporus |
Agaricaceae |
2D Structure
Compound Properties
SMILES
OC(=O)c1cccnc1
Physicochemical Properties
| Formula |
C6H5NO2 |
| Molecular wieght(g/mol) |
123.11 |
| Num. of Heavy atoms |
9 |
| 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 |
1 |
| Molar Refractivity |
31.20 |
| TPSA (square Angstrom) |
50.19 |
Lipophilicity
| iLOGP |
0.86 |
| XLOGP3 |
0.36 |
| WLOGP |
0.78 |
| MLOGP |
-1.13 |
| Silicos-IT LOGP |
0.75 |
| Consensus LOGP |
0.32 |
Water Solubility
| ESOL |
|
| LogS |
-1.26 |
Solubility(mg/ml) |
6.81E+00 |
Solubility(mol/l) |
5.53E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.98 |
Solubility(mg/ml) |
1.29E+01 |
Solubility(mol/l) |
1.05E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.35 |
Solubility(mg/ml) |
5.46E+00 |
Solubility(mol/l) |
4.44E-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) |
-6.80 |
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 |
