5-Bromo-2-(methylsulfonyl)pyrimidin-4-amine

Introduction

CAS No. :	1379324-53-4	MDL No. :	MFCD13193626
Formula :	C5H6BrN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMDXZZOONBDILU-UHFFFAOYSA-N
M.W :	252.09	Pubchem ID :	71748569
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.23
TPSA :	94.32 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.49

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 :	4.16 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	5.56 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.868 mg/ml ; 0.00344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

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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