2-Acetamido-6-hydroxypurine

Introduction

CAS No. :	19962-37-9	MDL No. :	MFCD00078201
Formula :	C7H7N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXSMRDDXWJSGMC-UHFFFAOYSA-N
M.W :	193.16	Pubchem ID :	135432176
Synonyms :		Chemical Name :	2-Acetamido-6-hydroxypurine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	48.02
TPSA :	103.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.54
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	-1.11
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	-0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	14.6 mg/ml ; 0.0753 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	9.56 mg/ml ; 0.0495 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.01 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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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