Alternatived Products of [ 828934-41-4 ]
Product Details of [ 828934-41-4 ]
CAS No. : | 828934-41-4 |
MDL No. : | MFCD07787411 |
Formula : |
C15H18ClNaO4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | RPACBEVZENYWOL-XFULWGLBSA-M |
M.W : |
320.74
|
Pubchem ID : | 57345784 |
Synonyms : |
(R)-(+)-Etomoxir Sodium;(+)-Etomoxir (sodium salt);(R)-(+)-Etomoxir;(R)-(+)-Etomoxir sodium salt
|
Chemical Name : | Sodium (R)-2-(6-(4-chlorophenoxy)hexyl)oxirane-2-carboxylate |
Calculated chemistry of [ 828934-41-4 ]
Physicochemical Properties
Num. heavy atoms : |
21 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.53 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
75.24 |
TPSA : |
61.89 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.72 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-10.33 |
Log Po/w (XLOGP3) : |
3.57 |
Log Po/w (WLOGP) : |
2.19 |
Log Po/w (MLOGP) : |
2.31 |
Log Po/w (SILICOS-IT) : |
4.26 |
Consensus Log Po/w : |
0.4 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.7 |
Solubility : |
0.0647 mg/ml ; 0.000202 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.56 |
Solubility : |
0.00893 mg/ml ; 0.0000278 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-4.83 |
Solubility : |
0.00479 mg/ml ; 0.0000149 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.83 |
Safety of [ 828934-41-4 ]