Alternatived Products of [ 288250-47-5 ]
Product Details of [ 288250-47-5 ]
CAS No. : 288250-47-5
MDL No. : MFCD28099803
Formula :
C27 H29 ClN6 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : BWZNJVZTAWBIFG-UHFFFAOYSA-N
M.W :
505.01
Pubchem ID : 22227931
Synonyms :
Chemical Name : 1-(4-Chlorophenyl)-N-(3-cyano-4-(4-morpholinopiperidin-1-yl)phenyl)-5-methyl-1H-pyrazole-4-carboxamide
Calculated chemistry of [ 288250-47-5 ]
Physicochemical Properties
Num. heavy atoms :
36
Num. arom. heavy atoms :
17
Fraction Csp3 :
0.37
Num. rotatable bonds :
6
Num. H-bond acceptors :
5.0
Num. H-bond donors :
1.0
Molar Refractivity :
146.93
TPSA :
86.42 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.68 cm/s
Lipophilicity
Log Po/w (iLOGP) :
4.19
Log Po/w (XLOGP3) :
3.81
Log Po/w (WLOGP) :
3.31
Log Po/w (MLOGP) :
2.4
Log Po/w (SILICOS-IT) :
3.29
Consensus Log Po/w :
3.4
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.32
Solubility :
0.00239 mg/ml ; 0.00000473 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.32
Solubility :
0.00242 mg/ml ; 0.00000479 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-7.03
Solubility :
0.0000471 mg/ml ; 0.0000000933 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
1.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.99
Safety of [ 288250-47-5 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H302
Packing Group: N/A
GHS Pictogram: