Alternatived Products of [ 1456551-16-8 ]
Product Details of [ 1456551-16-8 ]
CAS No. : | 1456551-16-8 |
MDL No. : | MFCD32067914 |
Formula : |
C24H21Cl2N3OS3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | AUPPGWXGMILTRB-HDPAMLMOSA-M |
M.W : |
534.54
|
Pubchem ID : | 72547053 |
Synonyms : |
|
Chemical Name : | 3-Benzyl-2-((Z)-((E)-5-(6-chloro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-ethyl-4-oxothiazolidin-2-ylidene)methyl)thiazol-3-ium chloride |
Calculated chemistry of [ 1456551-16-8 ]
Physicochemical Properties
Num. heavy atoms : |
33 |
Num. arom. heavy atoms : |
25 |
Fraction Csp3 : |
0.17 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
144.26 |
TPSA : |
115.53 Ų |
Pharmacokinetics
GI absorption : |
High |
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) : |
-4.49 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.24 |
Log Po/w (XLOGP3) : |
7.14 |
Log Po/w (WLOGP) : |
1.93 |
Log Po/w (MLOGP) : |
3.91 |
Log Po/w (SILICOS-IT) : |
8.02 |
Consensus Log Po/w : |
4.25 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-7.95 |
Solubility : |
0.00000601 mg/ml ; 0.0000000112 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-9.39 |
Solubility : |
0.00000022 mg/ml ; 0.0000000004 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-7.82 |
Solubility : |
0.00000809 mg/ml ; 0.0000000151 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.45 |
Safety of [ 1456551-16-8 ]