Alternatived Products of [ 149353-72-0 ]
Product Details of [ 149353-72-0 ]
CAS No. : | 149353-72-0 |
MDL No. : | MFCD10699395 |
Formula : |
C9H10ClNO2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | YGNBOTDTASINFL-UHFFFAOYSA-N |
M.W : |
199.63
|
Pubchem ID : | 52988140 |
Synonyms : |
|
Calculated chemistry of [ 149353-72-0 ]
Physicochemical Properties
Num. heavy atoms : |
13 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.22 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
54.9 |
TPSA : |
49.33 Ų |
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) : |
-8.29 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
-1.09 |
Log Po/w (WLOGP) : |
1.11 |
Log Po/w (MLOGP) : |
1.28 |
Log Po/w (SILICOS-IT) : |
1.53 |
Consensus Log Po/w : |
0.56 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-0.67 |
Solubility : |
43.0 mg/ml ; 0.215 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
0.54 |
Solubility : |
699.0 mg/ml ; 3.5 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
-2.36 |
Solubility : |
0.863 mg/ml ; 0.00433 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.47 |
Safety of [ 149353-72-0 ]