Isopropyl 4-((1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy)piperidine-

Introduction

CAS No. :	832714-46-2	MDL No. :	MFCD12032117
Formula :	C21H24FN5O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTRUQJBVQBUKSQ-UHFFFAOYSA-N
M.W :	477.51	Pubchem ID :	11705608
Synonyms :	JNJ-28630368	Chemical Name :	Isopropyl 4-((1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy)piperidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	121.03
TPSA :	124.89 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 :	Yes
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	2.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.019 mg/ml ; 0.0000397 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.02
Solubility :	0.00459 mg/ml ; 0.00000961 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00432 mg/ml ; 0.00000906 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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