7-Hydroxycoumarin
IUPAC NAme: -
CAS Number: 93-35-6
Class: -
Plants contain this compound
2 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 11 |
กระแจะ |
- |
Hesperethusa crenulata (Roxb.) Roem. |
Rutaceae |
| 68 |
เทียนตาตั๊กแตน |
- |
Anethum graveolens L. |
Apiaceae |
| 68 |
เทียนตาตั๊กแตน |
- |
Anethum graveolens L. |
Umbelliferae |
2D Structure
Compound Properties
Smile
OC1=CC2=C(C=C1)C=CC(=O)O2
Physicochemical Properties
| Formula |
C9H6O3 |
| Molecular wieght(g/mol) |
162.14 |
| Num. of Heavy atoms |
12 |
| Num. of Aromatic Heavy atoms |
10 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
44.51 |
| TPSA (square Angstrom) |
50.44 |
Lipophilicity
| iLOGP |
1.44 |
| XLOGP3 |
1.58 |
| WLOGP |
1.50 |
| MLOGP |
1.04 |
| Silicos-IT LOGP |
1.97 |
| Consensus LOGP |
1.51 |
Water Solubility
| ESOL |
|
| LogS |
-2.46 |
Solubility(mg/ml) |
5.66E-01 |
Solubility(mol/l) |
3.49E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.25 |
Solubility(mg/ml) |
9.12E-01 |
Solubility(mol/l) |
5.62E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.03 |
Solubility(mg/ml) |
1.53E-01 |
Solubility(mol/l) |
9.42E-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) |
-6.17 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| 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 |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.56 |
