Panduratin A
IUPAC NAme: -
CAS Number: 89837-52-5
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
[H][C@@]1(CC=C(C)C)C(C)=CC[C@@]([H])(C2=CC=CC=C2)[C@]1([H])C(=O)C1=C(O)C=C(OC)C=C1O
Physicochemical Properties
| Formula |
C26H30O4 |
| Molecular wieght(g/mol) |
406.51 |
| Num. of Heavy atoms |
30 |
| Num. of Aromatic Heavy atoms |
12 |
| Fraction Csp3 |
0.35 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
121.48 |
| TPSA (square Angstrom) |
66.76 |
Lipophilicity
| iLOGP |
3.08 |
| XLOGP3 |
5.96 |
| WLOGP |
6.01 |
| MLOGP |
3.59 |
| Silicos-IT LOGP |
5.20 |
| Consensus LOGP |
4.77 |
Water Solubility
| ESOL |
|
| LogS |
-6.02 |
Solubility(mg/ml) |
3.93E-04 |
Solubility(mol/l) |
9.66E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-7.14 |
Solubility(mg/ml) |
2.96E-05 |
Solubility(mol/l) |
7.28E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.14 |
Solubility(mg/ml) |
2.94E-04 |
Solubility(mol/l) |
7.24E-07 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-4.55 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
4.41 |
