Alternatived Products of [ 1226056-71-8 ]
Product Details of [ 1226056-71-8 ]
CAS No. : 1226056-71-8
MDL No. :
Formula :
C15 H13 N5 OS
Boiling Point :
-
Linear Structure Formula : -
InChI Key : DOBKQCZBPPCLEG-UHFFFAOYSA-N
M.W :
311.36
Pubchem ID : 46209426
Synonyms :
Chemical Name : N-Benzyl-2-(pyrimidin-4-ylamino)thiazole-4-carboxamide
Calculated chemistry of [ 1226056-71-8 ]
Physicochemical Properties
Num. heavy atoms :
22
Num. arom. heavy atoms :
17
Fraction Csp3 :
0.07
Num. rotatable bonds :
6
Num. H-bond acceptors :
4.0
Num. H-bond donors :
2.0
Molar Refractivity :
84.73
TPSA :
108.04 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.39 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.3
Log Po/w (XLOGP3) :
2.55
Log Po/w (WLOGP) :
2.45
Log Po/w (MLOGP) :
0.66
Log Po/w (SILICOS-IT) :
2.75
Consensus Log Po/w :
2.14
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.55
Solubility :
0.0872 mg/ml ; 0.00028 mol/l
Class :
Soluble
Log S (Ali) :
-4.47
Solubility :
0.0106 mg/ml ; 0.0000342 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.02
Solubility :
0.000295 mg/ml ; 0.000000946 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.8
Safety of [ 1226056-71-8 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H302
Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 1226056-71-8 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Upstream synthesis route of [ 1226056-71-8 ]