7-Bromopyrido[2,3-b]pyrazine-2,3(1H,4H)-dione

Introduction

CAS No. :	168123-82-8	MDL No. :	MFCD00460131
Formula :	C7H4BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMQUNTGAPNGDHP-UHFFFAOYSA-N
M.W :	242.03	Pubchem ID :	727370
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.68
TPSA :	78.61 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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.67 mg/ml ; 0.00689 mol/l
Class :	Soluble
Log S (Ali) :	-1.62
Solubility :	5.84 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0569 mg/ml ; 0.000235 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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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