Neophytadiene
IUPAC NAme: -
CAS Number: 504-96-1
Class: -
Plants contain this compound
2 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 27 |
ข่า |
- |
Alpinia galanga (L.) Willd. |
Zingiberaceae |
| 61 |
ผักชีล้อม |
- |
Oenanthe javanica (Blume) DC. |
Apiaceae |
2D Structure
Compound Properties
Smile
CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C
Physicochemical Properties
| Formula |
C20H38 |
| Molecular wieght(g/mol) |
278.52 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.80 |
| Num. of Rotatable bonds |
13 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
97.31 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
5.05 |
| XLOGP3 |
9.62 |
| WLOGP |
7.17 |
| MLOGP |
6.21 |
| Silicos-IT LOGP |
7.30 |
| Consensus LOGP |
7.07 |
Water Solubility
| ESOL |
|
| LogS |
-6.77 |
Solubility(mg/ml) |
4.74E-05 |
Solubility(mol/l) |
1.70E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-9.53 |
Solubility(mg/ml) |
8.15E-08 |
Solubility(mol/l) |
2.93E-10 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.11 |
Solubility(mg/ml) |
2.18E-04 |
Solubility(mol/l) |
7.82E-07 |
Class |
Poorly 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) |
-1.17 |
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 |
4.08 |
