Citral
IUPAC NAme: -
CAS Number: 5392-40-5
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 40 |
ตะไคร้ |
- |
Cymbopogon citratus (DC.) Stapf |
Poaceae |
2D Structure
Compound Properties
Smile
CC(C)=CCC\C(C)=C/C=O
Physicochemical Properties
| Formula |
C10H16O |
| Molecular wieght(g/mol) |
152.23 |
| Num. of Heavy atoms |
11 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.50 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
49.44 |
| TPSA (square Angstrom) |
17.07 |
Lipophilicity
| iLOGP |
2.47 |
| XLOGP3 |
3.03 |
| WLOGP |
2.88 |
| MLOGP |
2.49 |
| Silicos-IT LOGP |
2.65 |
| Consensus LOGP |
2.71 |
Water Solubility
| ESOL |
|
| LogS |
-2.43 |
Solubility(mg/ml) |
5.67E-01 |
Solubility(mol/l) |
3.73E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.05 |
Solubility(mg/ml) |
1.34E-01 |
Solubility(mol/l) |
8.83E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-1.96 |
Solubility(mg/ml) |
1.66E+00 |
Solubility(mol/l) |
1.09E-02 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.08 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
3 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.49 |
