(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-on

Introduction

CAS No. :	936563-96-1	MDL No. :	MFCD20261150
Formula :	C25H24N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYFPWWZEPKGCCK-GOSISDBHSA-N
M.W :	440.50	Pubchem ID :	24821094
Synonyms :	PCI-32765;Imbruvica;PCI32765, PCI-32765, PCI 32765, Ibrutinib, Imbruvica	Chemical Name :	(R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.2
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	131.01
TPSA :	99.16 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.8
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.84
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.00561 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.34
Solubility :	0.00202 mg/ml ; 0.00000459 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.53
Solubility :	0.00013 mg/ml ; 0.000000295 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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