Alternatived Products of [ 20442-70-0 ]
Product Details of [ 20442-70-0 ]
CAS No. : | 20442-70-0 |
MDL No. : | MFCD10567040 |
Formula : |
C5H9CsO2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LGVUAXNPXVXCCW-UHFFFAOYSA-M |
M.W : |
234.03
|
Pubchem ID : | 583616 |
Synonyms : |
|
Calculated chemistry of [ 20442-70-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
8 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.8 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
25.72 |
TPSA : |
40.13 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.68 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
1.47 |
Log Po/w (WLOGP) : |
-0.22 |
Log Po/w (MLOGP) : |
0.89 |
Log Po/w (SILICOS-IT) : |
0.2 |
Consensus Log Po/w : |
0.47 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.15 |
Solubility : |
1.65 mg/ml ; 0.00706 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-1.92 |
Solubility : |
2.82 mg/ml ; 0.012 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-0.39 |
Solubility : |
95.8 mg/ml ; 0.409 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.12 |
Categories