Alternatived Products of [ 67625-36-9 ]
Product Details of [ 67625-36-9 ]
CAS No. : | 67625-36-9 |
MDL No. : | MFCD09864797 |
Formula : |
C10H9ClN2O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | UDQYTPCGXBXZCE-UHFFFAOYSA-N |
M.W : |
224.64
|
Pubchem ID : | 12428959 |
Synonyms : |
|
Calculated chemistry of [ 67625-36-9 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.2 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
56.29 |
TPSA : |
43.6 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.34 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.63 |
Log Po/w (XLOGP3) : |
3.28 |
Log Po/w (WLOGP) : |
2.16 |
Log Po/w (MLOGP) : |
1.5 |
Log Po/w (SILICOS-IT) : |
1.73 |
Consensus Log Po/w : |
2.26 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.55 |
Solubility : |
0.064 mg/ml ; 0.000285 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.87 |
Solubility : |
0.0303 mg/ml ; 0.000135 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.19 |
Solubility : |
0.145 mg/ml ; 0.000646 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.14 |