Alternatived Products of [ 1188890-41-6 ]
Product Details of [ 1188890-41-6 ]
CAS No. : | 1188890-41-6 |
MDL No. : | MFCD03788201 |
Formula : |
C26H32ClN2O8PS
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | NNKJTPOXLIILMB-IPZCTEOASA-N |
M.W : |
599.03
|
Pubchem ID : | 16760530 |
Synonyms : |
|
Calculated chemistry of [ 1188890-41-6 ]
Physicochemical Properties
Num. heavy atoms : |
39 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.23 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
9.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
152.09 |
TPSA : |
166.03 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-9.85 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.62 |
Log Po/w (XLOGP3) : |
0.15 |
Log Po/w (WLOGP) : |
4.57 |
Log Po/w (MLOGP) : |
1.82 |
Log Po/w (SILICOS-IT) : |
4.11 |
Consensus Log Po/w : |
2.65 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.26 |
Solubility : |
0.326 mg/ml ; 0.000544 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.19 |
Solubility : |
0.384 mg/ml ; 0.00064 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-8.12 |
Solubility : |
0.0000046 mg/ml ; 0.0000000077 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.14 |
Safety of [ 1188890-41-6 ]