5-Bromo-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	7033-39-8	MDL No. :	MFCD00191846
Formula :	C6H7BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QITOSXPGCRFMDG-UHFFFAOYSA-N
M.W :	219.04	Pubchem ID :	81494
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.19
TPSA :	44.0 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.6 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	36.7 mg/ml ; 0.167 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	7.77 mg/ml ; 0.0355 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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