Alternatived Products of [ 2055362-74-6 ]
Product Details of [ 2055362-74-6 ]
CAS No. : | 2055362-74-6 |
MDL No. : | N/A |
Formula : |
C27H28N2O5S2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | GOWDQYRMBCOOJR-JHMJKTBASA-M |
M.W : |
524.65
|
Pubchem ID : | 145711124 |
Synonyms : |
(Z)-Leukadherin-1 choline;GB1275
|
Chemical Name : | 2-Hydroxy-N,N,N-trimethylethan-1-aminium (Z)-4-(5-((3-benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoate |
Calculated chemistry of [ 2055362-74-6 ]
Physicochemical Properties
Num. heavy atoms : |
36 |
Num. arom. heavy atoms : |
17 |
Fraction Csp3 : |
0.22 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
148.12 |
TPSA : |
151.2 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.4 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-3.31 |
Log Po/w (XLOGP3) : |
4.36 |
Log Po/w (WLOGP) : |
2.75 |
Log Po/w (MLOGP) : |
-1.91 |
Log Po/w (SILICOS-IT) : |
5.4 |
Consensus Log Po/w : |
1.46 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.73 |
Solubility : |
0.000984 mg/ml ; 0.00000187 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-7.25 |
Solubility : |
0.0000295 mg/ml ; 0.0000000561 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-6.61 |
Solubility : |
0.000128 mg/ml ; 0.000000243 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
1.0 alert |
Brenk : |
3.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.5 |
Safety of [ 2055362-74-6 ]