Alternatived Products of [ 2244678-29-1 ]
Product Details of [ 2244678-29-1 ]
CAS No. : | 2244678-29-1 |
MDL No. : | MFCD31697753 |
Formula : |
C24H26N2O3S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | VNCIWNGCMAKKEO-UHFFFAOYSA-N |
M.W : |
422.54
|
Pubchem ID : | 137796294 |
Synonyms : |
|
Calculated chemistry of [ 2244678-29-1 ]
Physicochemical Properties
Num. heavy atoms : |
30 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.21 |
Num. rotatable bonds : |
10 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
120.36 |
TPSA : |
74.86 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.58 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.78 |
Log Po/w (XLOGP3) : |
4.65 |
Log Po/w (WLOGP) : |
5.67 |
Log Po/w (MLOGP) : |
3.74 |
Log Po/w (SILICOS-IT) : |
3.74 |
Consensus Log Po/w : |
4.12 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.17 |
Solubility : |
0.00284 mg/ml ; 0.00000671 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.95 |
Solubility : |
0.000476 mg/ml ; 0.00000113 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-8.6 |
Solubility : |
0.00000106 mg/ml ; 0.0000000025 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
2.81 |
Safety of [ 2244678-29-1 ]