Alternatived Products of [ 139298-40-1 ]
Product Details of [ 139298-40-1 ]
CAS No. : | 139298-40-1 |
MDL No. : | MFCD00236424 |
Formula : |
C26H29ClN2O4S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LLLQTDSSHZREGW-AATRIKPKSA-N |
M.W : |
501.04
|
Pubchem ID : | 5312122 |
Synonyms : |
|
Chemical Name : | N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide |
Calculated chemistry of [ 139298-40-1 ]
Physicochemical Properties
Num. heavy atoms : |
34 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.23 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
137.82 |
TPSA : |
78.46 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) : |
-6.15 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.0 |
Log Po/w (XLOGP3) : |
4.52 |
Log Po/w (WLOGP) : |
5.5 |
Log Po/w (MLOGP) : |
3.4 |
Log Po/w (SILICOS-IT) : |
4.11 |
Consensus Log Po/w : |
4.31 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.46 |
Solubility : |
0.00174 mg/ml ; 0.00000347 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.89 |
Solubility : |
0.000647 mg/ml ; 0.00000129 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-8.12 |
Solubility : |
0.00000384 mg/ml ; 0.0000000077 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
3.75 |
Safety of [ 139298-40-1 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280 |
UN#: | N/A |
Hazard Statements: | H302-H312-H332 |
Packing Group: | N/A |
GHS Pictogram: |
|