4-methoxy-1-methyl-2(1H)-quinolone
IUPAC NAme: -
CAS Number: 32262-18-3
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 11 |
กระแจะ |
- |
Hesperethusa crenulata (Roxb.) Roem. |
Rutaceae |
2D Structure
Compound Properties
Smile
COC1=CC(=O)N(C)C2=C1C=CC=C2
Physicochemical Properties
| Formula |
C11H11NO2 |
| Molecular wieght(g/mol) |
189.21 |
| Num. of Heavy atoms |
14 |
| Num. of Aromatic Heavy atoms |
10 |
| Fraction Csp3 |
0.18 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
55.96 |
| TPSA (square Angstrom) |
31.23 |
Lipophilicity
| iLOGP |
2.26 |
| XLOGP3 |
1.21 |
| WLOGP |
1.55 |
| MLOGP |
1.63 |
| Silicos-IT LOGP |
1.99 |
| Consensus LOGP |
1.73 |
Water Solubility
| ESOL |
|
| LogS |
-2.24 |
Solubility(mg/ml) |
1.09E+00 |
Solubility(mol/l) |
5.78E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-1.46 |
Solubility(mg/ml) |
6.52E+00 |
Solubility(mol/l) |
3.45E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-3.30 |
Solubility(mg/ml) |
9.50E-02 |
Solubility(mol/l) |
5.02E-04 |
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) |
-6.60 |
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 |
1.78 |
