Alternatived Products of [ 1706522-79-3 ]
Product Details of [ 1706522-79-3 ]
CAS No. : | 1706522-79-3 |
MDL No. : | MFCD28411614 |
Formula : |
C27H32ClNO4S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | WNKWAZFYPZMDGJ-VQIWEWKSSA-N |
M.W : |
502.07
|
Pubchem ID : | 121230770 |
Synonyms : |
Sphingosine Kinase 1 Inhibitor II hydrochloride;PF-543 (hydrochloride);PF-543 hydrochloride
|
Calculated chemistry of [ 1706522-79-3 ]
Physicochemical Properties
Num. heavy atoms : |
34 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.33 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
141.79 |
TPSA : |
75.22 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.82 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
4.99 |
Log Po/w (WLOGP) : |
5.55 |
Log Po/w (MLOGP) : |
3.55 |
Log Po/w (SILICOS-IT) : |
4.92 |
Consensus Log Po/w : |
3.8 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.89 |
Solubility : |
0.00064 mg/ml ; 0.00000128 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.31 |
Solubility : |
0.000247 mg/ml ; 0.000000491 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-8.6 |
Solubility : |
0.00000126 mg/ml ; 0.0000000025 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
4.05 |
Safety of [ 1706522-79-3 ]