(R)-2-Chloro-4-((2-((1-hydroxy-3-methylbutan-2-yl)amino)-9-isopropyl-9H-purin-6-yl)amino)benzoic aci

Introduction

CAS No. :	212844-54-7	MDL No. :	N/A
Formula :	C20H25ClN6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZKDXRFMOHZVXSG-HNNXBMFYSA-N
M.W :	432.90	Pubchem ID :	448991
Synonyms :	NG 95	Chemical Name :	(R)-2-Chloro-4-((2-((1-hydroxy-3-methylbutan-2-yl)amino)-9-isopropyl-9H-purin-6-yl)amino)benzoic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.4
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	117.41
TPSA :	125.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00741 mg/ml ; 0.0000171 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.13
Solubility :	0.000318 mg/ml ; 0.000000735 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00186 mg/ml ; 0.00000429 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.96

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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