imidazole-5-carboxylic acid
IUPAC name: 1H-Imidazole-5-carboxylic acid
CAS Number: 1072-84-0
Class: Carboxylic acid
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(=O)c1cnc[nH]1
Physicochemical Properties
| Formula |
C4H4N2O2 |
| Molecular wieght(g/mol) |
112.09 |
| Num. of Heavy atoms |
8 |
| Num. of Aromatic Heavy atoms |
5 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
25.55 |
| TPSA (square Angstrom) |
65.98 |
Lipophilicity
| iLOGP |
0.13 |
| XLOGP3 |
-0.08 |
| WLOGP |
0.11 |
| MLOGP |
-1.21 |
| Silicos-IT LOGP |
0.44 |
| Consensus LOGP |
-0.12 |
Water Solubility
| ESOL |
|
| LogS |
-0.88 |
Solubility(mg/ml) |
1.47E+01 |
Solubility(mol/l) |
1.32E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.85 |
Solubility(mg/ml) |
1.57E+01 |
Solubility(mol/l) |
1.40E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-0.55 |
Solubility(mg/ml) |
3.17E+01 |
Solubility(mol/l) |
2.82E-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) |
-7.04 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| 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 |
1.22 |
