Alternatived Products of [ 1995072-64-4 ]
Product Details of [ 1995072-64-4 ]
CAS No. : | 1995072-64-4 |
MDL No. : | MFCD30719015 |
Formula : |
C12H14ClN
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | PVNFYLDXJCSIIJ-UHFFFAOYSA-N |
M.W : | 207.70 |
Pubchem ID : | 122480657 |
Synonyms : |
|
Calculated chemistry of [ 1995072-64-4 ]
Physicochemical Properties
Num. heavy atoms : |
14 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.5 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
61.11 |
TPSA : |
26.02 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.05 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.47 |
Log Po/w (XLOGP3) : |
3.54 |
Log Po/w (WLOGP) : |
2.91 |
Log Po/w (MLOGP) : |
3.48 |
Log Po/w (SILICOS-IT) : |
4.14 |
Consensus Log Po/w : |
3.31 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.68 |
Solubility : |
0.0439 mg/ml ; 0.000211 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.77 |
Solubility : |
0.0352 mg/ml ; 0.000169 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.32 |
Solubility : |
0.00994 mg/ml ; 0.0000479 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
1.95 |
Safety of [ 1995072-64-4 ]