Linalool
IUPAC NAme: -
CAS Number: 78-70-6
Class: -
Plants contain this compound
6 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 7 |
กระเทียม |
- |
Allium sativum L. |
Amaryllidaceae |
| 10 |
กระเพรา |
- |
Ocimum sanctum. |
Lamiaceae |
| 18 |
กระวาน |
- |
Amomum verum Blackw. |
Zingiberaceae |
| 22 |
การบูร |
- |
Cinnamomum camphora (L.) J.Presl |
Lauraceae |
| 34 |
ช้าพลู |
- |
Piper sarmentosum Roxb. |
Piperaceae |
| 40 |
ตะไคร้ |
- |
Cymbopogon citratus (DC.) Stapf |
Poaceae |
2D Structure
Compound Properties
Smile
CC(C)=CCCC(C)(O)C=C
Physicochemical Properties
| Formula |
C10H18O |
| Molecular wieght(g/mol) |
154.25 |
| Num. of Heavy atoms |
11 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.60 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
50.44 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
2.70 |
| XLOGP3 |
2.97 |
| WLOGP |
2.67 |
| MLOGP |
2.59 |
| Silicos-IT LOGP |
2.35 |
| Consensus LOGP |
2.66 |
Water Solubility
| ESOL |
|
| LogS |
-2.40 |
Solubility(mg/ml) |
6.09E-01 |
Solubility(mol/l) |
3.95E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.06 |
Solubility(mg/ml) |
1.35E-01 |
Solubility(mol/l) |
8.75E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-1.84 |
Solubility(mg/ml) |
2.20E+00 |
Solubility(mol/l) |
1.43E-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) |
-5.13 |
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 |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.74 |
