Suberin
IUPAC NAme: -
CAS Number: 8072-95-5
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=C(CC=C(C)C)C=C2C=CC(=O)OC2=C1
Physicochemical Properties
| Formula |
C15H16O3 |
| Molecular wieght(g/mol) |
244.29 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
10 |
| Fraction Csp3 |
0.27 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
72.70 |
| TPSA (square Angstrom) |
39.44 |
Lipophilicity
| iLOGP |
3.10 |
| XLOGP3 |
3.81 |
| WLOGP |
3.31 |
| MLOGP |
2.63 |
| Silicos-IT LOGP |
4.03 |
| Consensus LOGP |
3.37 |
Water Solubility
| ESOL |
|
| LogS |
-3.97 |
Solubility(mg/ml) |
2.63E-02 |
Solubility(mol/l) |
1.08E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.33 |
Solubility(mg/ml) |
1.13E-02 |
Solubility(mol/l) |
4.64E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-5.01 |
Solubility(mg/ml) |
2.37E-03 |
Solubility(mol/l) |
9.68E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.09 |
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 |
2 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
2.89 |
