Cardamonin
IUPAC NAme: -
CAS Number: 19309-14-9
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 12 |
กระชาย |
- |
Plumbago zeylanica L. |
Zingiberaceae |
2D Structure
Compound Properties
Smile
COC1=C(C(=O)\C=C\C2=CC=CC=C2)C(O)=CC(O)=C1
Physicochemical Properties
| Formula |
C16H14O4 |
| Molecular wieght(g/mol) |
270.28 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
12 |
| Fraction Csp3 |
0.06 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
76.79 |
| TPSA (square Angstrom) |
66.76 |
Lipophilicity
| iLOGP |
1.78 |
| XLOGP3 |
3.50 |
| WLOGP |
2.89 |
| MLOGP |
1.83 |
| Silicos-IT LOGP |
3.00 |
| Consensus LOGP |
2.60 |
Water Solubility
| ESOL |
|
| LogS |
-3.90 |
Solubility(mg/ml) |
3.40E-02 |
Solubility(mol/l) |
1.26E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.59 |
Solubility(mg/ml) |
7.03E-03 |
Solubility(mol/l) |
2.60E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.93 |
Solubility(mg/ml) |
3.17E-02 |
Solubility(mol/l) |
1.17E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-5.46 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
2.62 |
