N6-Cyclohexyl-N2-(2-methyl-4-morpholinophenyl)-9H-purine-2,6-diamine

Introduction

CAS No. :	1246529-32-7	MDL No. :	MFCD28099811
Formula :	C22H29N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVJBNYKNHXJGSA-UHFFFAOYSA-N
M.W :	407.51	Pubchem ID :	46909588
Synonyms :		Chemical Name :	N6-Cyclohexyl-N2-(2-methyl-4-morpholinophenyl)-9H-purine-2,6-diamine

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	123.15
TPSA :	90.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.07
Solubility :	0.00351 mg/ml ; 0.00000861 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.84
Solubility :	0.000588 mg/ml ; 0.00000144 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.71
Solubility :	0.0000791 mg/ml ; 0.000000194 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.4

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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