Alternatived Products of [ 6515-38-4 ]
Product Details of [ 6515-38-4 ]
CAS No. : | 6515-38-4 |
MDL No. : | MFCD00130269 |
Formula : |
C5H2Cl3NO
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | WCYYAQFQZQEUEN-UHFFFAOYSA-N |
M.W : |
198.43
|
Pubchem ID : | 23017 |
Synonyms : |
|
Chemical Name : | 3,5,6-Trichloropyridin-2(1H)-one |
Calculated chemistry of [ 6515-38-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
10 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
42.09 |
TPSA : |
32.86 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.23 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.67 |
Log Po/w (XLOGP3) : |
3.21 |
Log Po/w (WLOGP) : |
2.34 |
Log Po/w (MLOGP) : |
2.08 |
Log Po/w (SILICOS-IT) : |
3.5 |
Consensus Log Po/w : |
2.56 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.54 |
Solubility : |
0.0577 mg/ml ; 0.000291 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.57 |
Solubility : |
0.0531 mg/ml ; 0.000268 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.79 |
Solubility : |
0.0326 mg/ml ; 0.000164 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.92 |