(R)-26-Amino-55-fluoro-11,4,7-trimethyl-6-oxo-11H-3-oxa-7-aza-2(3,5)-pyridina-1(4,3)-pyrazola-5(1,2)

Introduction

CAS No. :	1454846-35-5	MDL No. :
Formula :	C21H19FN6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIXWYSCJSQVBQM-LLVKDONJSA-N
M.W :	406.41	Pubchem ID :	71731823
Synonyms :	PF-06463922;PF-6463922	Chemical Name :	(R)-26-Amino-55-fluoro-11,4,7-trimethyl-6-oxo-11H-3-oxa-7-aza-2(3,5)-pyridina-1(4,3)-pyrazola-5(1,2)-benzenacyclooctaphane-15-carbonitrile

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.24
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.44
TPSA :	110.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0734 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.144 mg/ml ; 0.000355 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.72
Solubility :	0.000771 mg/ml ; 0.0000019 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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