5-Bromo-6-hydroxy-2-methylpyrimidin-4(1H)-one

Introduction

CAS No. :	4722-76-3	MDL No. :	MFCD18427081
Formula :	C5H5BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BROYZQSAVGDLBG-UHFFFAOYSA-N
M.W :	205.01	Pubchem ID :	3264667
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.55
TPSA :	65.98 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) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	5.47 mg/ml ; 0.0267 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	22.1 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.21 mg/ml ; 0.00589 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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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