Alternatived Products of [ 1217501-41-1 ]
Product Details of [ 1217501-41-1 ]
CAS No. : | 1217501-41-1 |
MDL No. : | MFCD13195662 |
Formula : |
C8H11BClNO3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | NMVYPCNDMPTZQR-UHFFFAOYSA-N |
M.W : | 215.44 g/mol |
Pubchem ID : | 53216339 |
Synonyms : |
|
Calculated chemistry of [ 1217501-41-1 ]
Physicochemical Properties
Num. heavy atoms : |
14 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.38 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
55.18 |
TPSA : |
62.58 Ų |
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) : |
-6.56 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
1.49 |
Log Po/w (WLOGP) : |
0.2 |
Log Po/w (MLOGP) : |
0.08 |
Log Po/w (SILICOS-IT) : |
-0.09 |
Consensus Log Po/w : |
0.34 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.23 |
Solubility : |
1.26 mg/ml ; 0.00584 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.41 |
Solubility : |
0.835 mg/ml ; 0.00388 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.1 |
Solubility : |
1.7 mg/ml ; 0.00789 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.48 |
Safety of [ 1217501-41-1 ]