5-Bromo-2-(methylsulphonyl)pyrimidine

Introduction

CAS No. :	38275-48-8	MDL No. :	MFCD00508247
Formula :	C5H5BrN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVIRMXABVKJKAR-UHFFFAOYSA-N
M.W :	237.07	Pubchem ID :	319286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.83
TPSA :	68.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.74 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	8.17 mg/ml ; 0.0344 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.356 mg/ml ; 0.0015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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