(R)-2-((6-((3-Chlorophenyl)amino)-9-isopropyl-9H-purin-2-yl)amino)-3-methylbutan-1-ol

Introduction

CAS No. :	212844-53-6	MDL No. :	MFCD02179211
Formula :	C19H25ClN6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMXCMJLOPOFPBT-HNNXBMFYSA-N
M.W :	388.89	Pubchem ID :	456214
Synonyms :	NG-60	Chemical Name :	(R)-2-((6-((3-Chlorophenyl)amino)-9-isopropyl-9H-purin-2-yl)amino)-3-methylbutan-1-ol

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	110.45
TPSA :	87.89 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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.00486 mg/ml ; 0.0000125 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.85
Solubility :	0.000551 mg/ml ; 0.00000142 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.03
Solubility :	0.00036 mg/ml ; 0.000000927 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.91

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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