Alternatived Products of [ 157654-67-6 ]
Product Details of [ 157654-67-6 ]
CAS No. : 157654-67-6
MDL No. : MFCD09753281
Formula :
C21 H22 ClNO
Boiling Point :
-
Linear Structure Formula : -
InChI Key : ZOKZLTXPTLIWOJ-BYCVLTJGSA-N
M.W :
339.86
Pubchem ID : 5351362
Synonyms :
Ubiquitin Isopeptidase Inhibitor II;F6
Calculated chemistry of [ 157654-67-6 ]
Physicochemical Properties
Num. heavy atoms :
24
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.19
Num. rotatable bonds :
2
Num. H-bond acceptors :
2.0
Num. H-bond donors :
1.0
Molar Refractivity :
107.07
TPSA :
29.1 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.04 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
4.7
Log Po/w (WLOGP) :
4.15
Log Po/w (MLOGP) :
3.68
Log Po/w (SILICOS-IT) :
5.48
Consensus Log Po/w :
3.6
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.15
Solubility :
0.00243 mg/ml ; 0.00000714 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.04
Solubility :
0.0031 mg/ml ; 0.00000913 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-7.07
Solubility :
0.0000293 mg/ml ; 0.0000000861 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
1.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.93
Safety of [ 157654-67-6 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P305+P351+P338
UN#: N/A
Hazard Statements: H319
Packing Group: N/A
GHS Pictogram: