6-(Difluoromethyl)-8-((1R,2R)-2-hydroxy-2-methylcyclopentyl)-2-((1-(methylsulfonyl)piperidin-4-yl)am

Introduction

CAS No. :	2185857-97-8	MDL No. :	N/A
Formula :	C20H27F2N5O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIEKHLDZKRQLLN-FOIQADDNSA-N
M.W :	471.52	Pubchem ID :	134247638
Synonyms :	PF-3600	Chemical Name :	6-(Difluoromethyl)-8-((1R,2R)-2-hydroxy-2-methylcyclopentyl)-2-((1-(methylsulfonyl)piperidin-4-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.65
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.25
TPSA :	125.8 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 :	No
Log Kp (skin permeation) :	-8.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.134 mg/ml ; 0.000284 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.107 mg/ml ; 0.000226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0229 mg/ml ; 0.0000485 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.35

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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