Citric acid
IUPAC name: 2-hydroxy-1,2,3-Propanetricarboxylic acid
CAS Number: 77-92-9
Class: Organic acid
Mushrooms contain this compound
2 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 22 |
เห็ดตับเต่าขนมปังกะโหลก |
Penny bun |
Boletus edulis Bull. ex Fr. |
Boletaceae |
| 36 |
เห็ดหน้าม่วง |
Charcoal burner |
Russula cyanoxantha (Schaeff.) Fr. |
Russulaceae |
2D Structure
Compound Properties
SMILES
OC(=O)C(CC(=O)O)(CC(=O)O)O
Physicochemical Properties
| Formula |
C6H8O7 |
| Molecular wieght(g/mol) |
192.12 |
| Num. of Heavy atoms |
13 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.50 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
37.47 |
| TPSA (square Angstrom) |
132.13 |
Lipophilicity
| iLOGP |
-1.49 |
| XLOGP3 |
-1.72 |
| WLOGP |
-1.25 |
| MLOGP |
-1.48 |
| Silicos-IT LOGP |
-1.60 |
| Consensus LOGP |
-1.51 |
Water Solubility
| ESOL |
|
| LogS |
0.38 |
Solubility(mg/ml) |
4.63E+02 |
Solubility(mol/l) |
2.41E+00 |
Class |
Highly soluble |
| Ali |
|
| LogS |
-0.54 |
Solubility(mg/ml) |
5.53E+01 |
Solubility(mol/l) |
2.88E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
1.71 |
Solubility(mg/ml) |
9.90E+03 |
Solubility(mol/l) |
5.15E+01 |
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) |
-8.69 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| 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 |
2.18 |
Biological Activity
| Biological Activity |
JID |
| Antioxidant |
10 |
| Antioxidant |
28 |
| Antiviral |
28 |
