Phytol
IUPAC NAme: -
CAS Number: 150-86-7
Class: -
Plants contain this compound
2 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 4 |
โด่ไม่รู้ล้ม |
- |
Elephantopus scaber L. |
Asteraceae |
| 34 |
ช้าพลู |
- |
Piper sarmentosum Roxb. |
Piperaceae |
2D Structure
Compound Properties
Smile
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CO
Physicochemical Properties
| Formula |
C20H40O |
| Molecular wieght(g/mol) |
296.53 |
| Num. of Heavy atoms |
21 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.90 |
| Num. of Rotatable bonds |
13 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
98.94 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
4.66 |
| XLOGP3 |
8.19 |
| WLOGP |
6.36 |
| MLOGP |
5.25 |
| Silicos-IT LOGP |
6.57 |
| Consensus LOGP |
6.21 |
Water Solubility
| ESOL |
|
| LogS |
-5.98 |
Solubility(mg/ml) |
3.10E-04 |
Solubility(mol/l) |
1.05E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-8.47 |
Solubility(mg/ml) |
9.94E-07 |
Solubility(mol/l) |
3.35E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.51 |
Solubility(mg/ml) |
9.06E-04 |
Solubility(mol/l) |
3.05E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-2.29 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
4.30 |
