5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid

Introduction

CAS No. :	50593-92-5	MDL No. :	MFCD00238866
Formula :	C6H5BrN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YJEWVVYJOJJLBP-UHFFFAOYSA-N
M.W :	249.09	Pubchem ID :	291786
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.41
TPSA :	88.38 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.35

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.583 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.213 mg/ml ; 0.000856 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	1.03 mg/ml ; 0.00415 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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