Isoshinanolone
IUPAC NAme: -
CAS Number: 39626-91-0
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 1 |
เจตมูลเพลิงแดง |
- |
Plumbago zeylanica L. |
Plumbaginaceae |
2D Structure
Compound Properties
Smile
C[C@@H]1CC(=O)C2=C(C=CC=C2O)[C@@H]1O
Physicochemical Properties
| Formula |
C11H12O3 |
| Molecular wieght(g/mol) |
192.21 |
| Num. of Heavy atoms |
14 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.36 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
52.29 |
| TPSA (square Angstrom) |
57.53 |
Lipophilicity
| iLOGP |
1.96 |
| XLOGP3 |
1.54 |
| WLOGP |
1.32 |
| MLOGP |
0.76 |
| Silicos-IT LOGP |
1.64 |
| Consensus LOGP |
1.45 |
Water Solubility
| ESOL |
|
| LogS |
-2.32 |
Solubility(mg/ml) |
9.22E-01 |
Solubility(mol/l) |
4.80E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.36 |
Solubility(mg/ml) |
8.44E-01 |
Solubility(mol/l) |
4.39E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.17 |
Solubility(mg/ml) |
1.29E+00 |
Solubility(mol/l) |
6.70E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.38 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.69 |
