6-(Bromomethyl)pyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	126401-89-6	MDL No. :	MFCD16656956
Formula :	C5H5BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QKFCIPPOTNXGCH-UHFFFAOYSA-N
M.W :	205.01	Pubchem ID :	39848582
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.52
TPSA :	65.72 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) :	-7.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	15.4 mg/ml ; 0.0752 mol/l
Class :	Very soluble
Log S (Ali) :	-0.33
Solubility :	96.0 mg/ml ; 0.468 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.382 mg/ml ; 0.00186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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