5-Bromo-1H-pyrazolo[3,4-b]pyrazine

Introduction

CAS No. :	1196152-90-5	MDL No. :	MFCD13190158
Formula :	C5H3BrN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYXGMAXAMGHBMG-UHFFFAOYSA-N
M.W :	199.01	Pubchem ID :	71741806
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	39.38
TPSA :	54.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	0.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.04 mg/ml ; 0.00523 mol/l
Class :	Soluble
Log S (Ali) :	-1.59
Solubility :	5.15 mg/ml ; 0.0259 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.189 mg/ml ; 0.000948 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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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