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

Introduction

CAS No. :	656820-32-5	MDL No. :
Formula :	C21H27N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFLJHSQHILSNCM-UHFFFAOYSA-N
M.W :	393.49	Pubchem ID :	210332
Synonyms :		Chemical Name :	N6-Cyclohexyl-N2-(4-morpholinophenyl)-9H-purine-2,6-diamine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.48
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	118.18
TPSA :	90.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.00687 mg/ml ; 0.0000175 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.00137 mg/ml ; 0.00000349 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.34
Solubility :	0.000182 mg/ml ; 0.000000461 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.34

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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