Alternatived Products of [ 53843-90-6 ]
Product Details of [ 53843-90-6 ]
CAS No. : | 53843-90-6 |
MDL No. : | MFCD00153458 |
Formula : |
C12H16ClNO2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | NEDMOHHWRPHBAL-RFVHGSKJSA-N |
M.W : |
241.71
|
Pubchem ID : | 22827650 |
Synonyms : |
|
Chemical Name : | H-D-Pro-OBzl.HCl |
Calculated chemistry of [ 53843-90-6 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
16 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.42 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
68.3 |
TPSA : |
38.33 ?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) : |
-5.97 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
2.54 |
Log Po/w (WLOGP) : |
1.75 |
Log Po/w (MLOGP) : |
1.86 |
Log Po/w (SILICOS-IT) : |
2.2 |
Consensus Log Po/w : |
1.67 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.95 |
Solubility : |
0.27 mg/ml ; 0.00112 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.99 |
Solubility : |
0.246 mg/ml ; 0.00102 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.43 |
Solubility : |
0.0904 mg/ml ; 0.000374 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.34 |