9-Cyclopentyl-2-((2-methoxy-4-((1-methylpiperidin-4-yl)oxy)phenyl)amino)-7-methyl-7H-purin-8(9H)-one

Introduction

CAS No. :	1124329-14-1	MDL No. :
Formula :	C24H32N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUKWVHPTFRQHMF-UHFFFAOYSA-N
M.W :	452.55	Pubchem ID :	56973724
Synonyms :		Chemical Name :	9-Cyclopentyl-2-((2-methoxy-4-((1-methylpiperidin-4-yl)oxy)phenyl)amino)-7-methyl-7H-purin-8(9H)-one

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.54
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	132.69
TPSA :	86.44 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.59
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.011 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.00887 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00315 mg/ml ; 0.00000695 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

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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