Alternatived Products of [ 491871-58-0 ]
Product Details of [ 491871-58-0 ]
CAS No. : 491871-58-0
MDL No. : MFCD00276275
Formula :
C18 H11 BrN2 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : SVSYJTYGPLVUOZ-UHFFFAOYSA-N
M.W :
367.20
Pubchem ID : 1235170
Synonyms :
SC 204330;Pim-1 Kinase Inhibitor II
Calculated chemistry of [ 491871-58-0 ]
Physicochemical Properties
Num. heavy atoms :
23
Num. arom. heavy atoms :
18
Fraction Csp3 :
0.0
Num. rotatable bonds :
2
Num. H-bond acceptors :
3.0
Num. H-bond donors :
2.0
Molar Refractivity :
92.37
TPSA :
76.88 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.21 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.52
Log Po/w (XLOGP3) :
3.28
Log Po/w (WLOGP) :
4.05
Log Po/w (MLOGP) :
2.59
Log Po/w (SILICOS-IT) :
4.85
Consensus Log Po/w :
3.46
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.63
Solubility :
0.00861 mg/ml ; 0.0000234 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.57
Solubility :
0.0099 mg/ml ; 0.000027 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-7.28
Solubility :
0.0000194 mg/ml ; 0.0000000527 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.78
Safety of [ 491871-58-0 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H302
Packing Group: N/A
GHS Pictogram: