8-Bromo-1H-purine-2,6(3H,7H)-dione

Introduction

CAS No. :	10357-68-3	MDL No. :	MFCD02683597
Formula :	C5H3BrN4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZFQWSCZYQLPFFZ-UHFFFAOYSA-N
M.W :	231.01	Pubchem ID :	25198
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.33
TPSA :	83.25 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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.19
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	-1.68
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	7.47 mg/ml ; 0.0326 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	4.86 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	2.04 mg/ml ; 0.00889 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

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

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