Alternatived Products of [ 448906-42-1 ]
Product Details of [ 448906-42-1 ]
CAS No. : | 448906-42-1 |
MDL No. : | MFCD06411597 |
Formula : |
C14H10N2O3S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | KDDXOGDIPZSCTM-UHFFFAOYSA-N |
M.W : |
286.31
|
Pubchem ID : | 4668801 |
Synonyms : |
|
Chemical Name : | Methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate |
Calculated chemistry of [ 448906-42-1 ]
Physicochemical Properties
Num. heavy atoms : |
20 |
Num. arom. heavy atoms : |
14 |
Fraction Csp3 : |
0.07 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
75.12 |
TPSA : |
100.29 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.96 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.25 |
Log Po/w (XLOGP3) : |
2.94 |
Log Po/w (WLOGP) : |
2.64 |
Log Po/w (MLOGP) : |
0.54 |
Log Po/w (SILICOS-IT) : |
3.98 |
Consensus Log Po/w : |
2.47 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.72 |
Solubility : |
0.0544 mg/ml ; 0.00019 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.71 |
Solubility : |
0.00561 mg/ml ; 0.0000196 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-4.72 |
Solubility : |
0.00549 mg/ml ; 0.0000192 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.78 |
Safety of [ 448906-42-1 ]