1H-Purine-2,6(3H,7H)-dione

Introduction

CAS No. :	69-89-6	MDL No. :	MFCD00078453
Formula :	C5H4N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LRFVTYWOQMYALW-UHFFFAOYSA-N
M.W :	152.11	Pubchem ID :	1188
Synonyms :	2,6-Dihydroxypurine;NSC 14664	Chemical Name :	1H-Purine-2,6(3H,7H)-dione

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	37.34
TPSA :	94.4 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.07
Log Po/w (XLOGP3) :	-0.73
Log Po/w (WLOGP) :	-1.06
Log Po/w (MLOGP) :	-1.25
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	-0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	17.9 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	25.5 mg/ml ; 0.167 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	1.66 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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