Alternatived Products of [ 1456632-40-8 ]
Product Details of [ 1456632-40-8 ]
CAS No. : | 1456632-40-8 |
MDL No. : | MFCD28143917 |
Formula : |
C29H27F5N2O5S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | VFPYGNNOSJWBHF-UHFFFAOYSA-N |
M.W : |
610.59
|
Pubchem ID : | 72188643 |
Synonyms : |
|
Chemical Name : | 4-(N-(4-Cyclohexylbenzyl)-2-((2,3,4,5,6-pentafluoro-N-methylphenyl)sulfonamido)acetamido)benzoic acid |
Calculated chemistry of [ 1456632-40-8 ]
Physicochemical Properties
Num. heavy atoms : |
42 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.31 |
Num. rotatable bonds : |
10 |
Num. H-bond acceptors : |
11.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
144.1 |
TPSA : |
103.37 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.62 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.94 |
Log Po/w (XLOGP3) : |
6.21 |
Log Po/w (WLOGP) : |
9.01 |
Log Po/w (MLOGP) : |
5.3 |
Log Po/w (SILICOS-IT) : |
5.71 |
Consensus Log Po/w : |
5.83 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-7.2 |
Solubility : |
0.000039 mg/ml ; 0.0000000638 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-8.17 |
Solubility : |
0.00000417 mg/ml ; 0.0000000068 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-9.06 |
Solubility : |
0.000000526 mg/ml ; 0.0000000009 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
3.77 |
Safety of [ 1456632-40-8 ]