N-(4-Cyanophenyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)phenoxy)acetamide

Introduction

CAS No. :	264622-58-4	MDL No. :	MFCD09971130
Formula :	C26H26N6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJBBEYXFRYFVNM-UHFFFAOYSA-N
M.W :	486.52	Pubchem ID :	6603931
Synonyms :		Chemical Name :	N-(4-Cyanophenyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)phenoxy)acetamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.27
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	136.84
TPSA :	134.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	3.84
Consensus Log Po/w :	3.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00566 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.18
Solubility :	0.000321 mg/ml ; 0.000000661 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.83
Solubility :	0.00000726 mg/ml ; 0.0000000149 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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