Quinic acid
IUPAC name: (3,5)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CAS Number: 77-95-2
Class: Organic acid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 36 |
เห็ดหน้าม่วง |
Charcoal burner |
Russula cyanoxantha (Schaeff.) Fr. |
Russulaceae |
2D Structure
Compound Properties
SMILES
OC1[C@H](O)CC(C[C@H]1O)(O)C(=O)O
Physicochemical Properties
| Formula |
C7H12O6 |
| Molecular wieght(g/mol) |
192.17 |
| Num. of Heavy atoms |
13 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.86 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
6 |
| Num. of H-bonds donors |
5 |
| Molar Refractivity |
40.11 |
| TPSA (square Angstrom) |
118.22 |
Lipophilicity
| iLOGP |
0.22 |
| XLOGP3 |
-2.37 |
| WLOGP |
-2.32 |
| MLOGP |
-2.14 |
| Silicos-IT LOGP |
-1.82 |
| Consensus LOGP |
-1.69 |
Water Solubility
| ESOL |
|
| LogS |
0.53 |
Solubility(mg/ml) |
6.48E+02 |
Solubility(mol/l) |
3.37E+00 |
Class |
Highly soluble |
| Ali |
|
| LogS |
0.43 |
Solubility(mg/ml) |
5.12E+02 |
Solubility(mol/l) |
2.66E+00 |
Class |
Highly soluble |
| Silicos-IT |
|
| LogS |
2.08 |
Solubility(mg/ml) |
2.30E+04 |
Solubility(mol/l) |
1.20E+02 |
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) |
-9.15 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
3.34 |
Biological Activity
| Biological Activity |
JID |
| Antiviral |
28 |
