Bis(2-ethylhexyl) phthalate
IUPAC NAme: -
CAS Number: 117-81-7
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 34 |
ช้าพลู |
- |
Piper sarmentosum Roxb. |
Piperaceae |
2D Structure
Compound Properties
Smile
CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC
Physicochemical Properties
| Formula |
C24H38O4 |
| Molecular wieght(g/mol) |
390.56 |
| Num. of Heavy atoms |
28 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.67 |
| Num. of Rotatable bonds |
16 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
116.30 |
| TPSA (square Angstrom) |
52.60 |
Lipophilicity
| iLOGP |
4.77 |
| XLOGP3 |
7.45 |
| WLOGP |
6.43 |
| MLOGP |
5.24 |
| Silicos-IT LOGP |
6.98 |
| Consensus LOGP |
6.17 |
Water Solubility
| ESOL |
|
| LogS |
-6.06 |
Solubility(mg/ml) |
3.42E-04 |
Solubility(mol/l) |
8.76E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-8.39 |
Solubility(mg/ml) |
1.60E-06 |
Solubility(mol/l) |
4.11E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-7.40 |
Solubility(mg/ml) |
1.56E-05 |
Solubility(mol/l) |
3.99E-08 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-3.39 |
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 |
3 |
| Synthetic Accessibility |
4.12 |
