Terpinen-4-ol
IUPAC NAme: -
CAS Number: 562-74-3
Class: -
Plants contain this compound
4 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 18 |
กระวาน |
- |
Amomum verum Blackw. |
Zingiberaceae |
| 29 |
ขึ้นฉ่าย |
- |
Apium graveolens L. |
Apiaceae |
| 34 |
ช้าพลู |
- |
Piper sarmentosum Roxb. |
Piperaceae |
| 67 |
เทียนข้าวเปลือก |
- |
Foeniculum vulgare Mill. |
Umbelliferae |
| 67 |
เทียนดำ |
- |
Nigella sativa L. |
Ranunculaceae |
2D Structure
Compound Properties
Smile
CC(C)C1(O)CCC(C)=CC1
Physicochemical Properties
| Formula |
C10H18O |
| Molecular wieght(g/mol) |
154.25 |
| Num. of Heavy atoms |
11 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.80 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
48.80 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
2.51 |
| XLOGP3 |
3.26 |
| WLOGP |
2.50 |
| MLOGP |
2.30 |
| Silicos-IT LOGP |
2.44 |
| Consensus LOGP |
2.60 |
Water Solubility
| ESOL |
|
| LogS |
-2.78 |
Solubility(mg/ml) |
2.54E-01 |
Solubility(mol/l) |
1.64E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.36 |
Solubility(mg/ml) |
6.75E-02 |
Solubility(mol/l) |
4.38E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-1.91 |
Solubility(mg/ml) |
1.92E+00 |
Solubility(mol/l) |
1.24E-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) |
-4.93 |
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 |
3.28 |
