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

Introduction

CAS No. :	264622-53-9	MDL No. :	MFCD06798374
Formula :	C27H29N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZKUCFFYOQOJLGT-UHFFFAOYSA-N
M.W :	503.55	Pubchem ID :	5139184
Synonyms :		Chemical Name :	N-(4-Acetylphenyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)phenoxy)acetamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.3
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	142.32
TPSA :	128.08 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00583 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.0
Solubility :	0.000507 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.06
Solubility :	0.00000442 mg/ml ; 0.0000000088 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.56

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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