6-Bromothiazolo[4,5-b]pyrazin-2-amine

Introduction

CAS No. :	112342-72-0	MDL No. :	MFCD09909710
Formula :	C5H3BrN4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYAFECHDSIQGHU-UHFFFAOYSA-N
M.W :	231.07	Pubchem ID :	13861645
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.31
TPSA :	92.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.309 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.167 mg/ml ; 0.000721 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.434 mg/ml ; 0.00188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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