Alternatived Products of [ 1233948-35-0 ]
Product Details of [ 1233948-35-0 ]
CAS No. : | 1233948-35-0 |
MDL No. : | MFCD25976813 |
Formula : |
C19H16N2O2S2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | GRYXROIHHXHFND-UHFFFAOYSA-N |
M.W : |
368.47
|
Pubchem ID : | 46847888 |
Synonyms : |
|
Chemical Name : | N-(5-(5-Cyanothiophen-2-yl)-2-methylphenyl)-4-methylbenzenesulfonamide |
Calculated chemistry of [ 1233948-35-0 ]
Physicochemical Properties
Num. heavy atoms : |
25 |
Num. arom. heavy atoms : |
17 |
Fraction Csp3 : |
0.11 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
101.52 |
TPSA : |
106.58 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.3 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.14 |
Log Po/w (XLOGP3) : |
4.57 |
Log Po/w (WLOGP) : |
5.59 |
Log Po/w (MLOGP) : |
2.44 |
Log Po/w (SILICOS-IT) : |
4.77 |
Consensus Log Po/w : |
4.1 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.24 |
Solubility : |
0.00211 mg/ml ; 0.00000572 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.53 |
Solubility : |
0.000108 mg/ml ; 0.000000294 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-7.49 |
Solubility : |
0.0000121 mg/ml ; 0.0000000327 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.23 |
Safety of [ 1233948-35-0 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
|