Farnesol
IUPAC NAme: -
CAS Number: 4602-84-0
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 18 |
กระวาน |
- |
Amomum verum Blackw. |
Zingiberaceae |
2D Structure
Compound Properties
Smile
CC(C)=CCC\C(C)=C/CC\C(C)=C/CO
Physicochemical Properties
| Formula |
C15H26O |
| Molecular wieght(g/mol) |
222.37 |
| Num. of Heavy atoms |
16 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.60 |
| Num. of Rotatable bonds |
7 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
73.96 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
3.41 |
| XLOGP3 |
5.42 |
| WLOGP |
4.40 |
| MLOGP |
3.86 |
| Silicos-IT LOGP |
4.21 |
| Consensus LOGP |
4.26 |
Water Solubility
| ESOL |
|
| LogS |
-4.17 |
Solubility(mg/ml) |
1.50E-02 |
Solubility(mol/l) |
6.74E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-5.60 |
Solubility(mg/ml) |
5.58E-04 |
Solubility(mol/l) |
2.51E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.15 |
Solubility(mg/ml) |
1.56E-01 |
Solubility(mol/l) |
7.00E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-3.81 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| 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 |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.17 |
