(R)-2-((6-(Benzyl(methyl)amino)-9-isopropyl-9H-purin-2-yl)amino)butan-1-ol

Introduction

CAS No. :	866893-90-5	MDL No. :	MFCD30187584
Formula :	C20H28N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPYWONAECUVKHY-MRXNPFEDSA-N
M.W :	368.48	Pubchem ID :	5289296
Synonyms :		Chemical Name :	(R)-2-((6-(Benzyl(methyl)amino)-9-isopropyl-9H-purin-2-yl)amino)butan-1-ol

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.45
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.78
TPSA :	79.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0302 mg/ml ; 0.0000819 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.64
Solubility :	0.00851 mg/ml ; 0.0000231 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.48
Solubility :	0.00122 mg/ml ; 0.00000332 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.7

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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