7-Bromopyrido[2,3-b]pyrazine

Introduction

CAS No. :	52333-42-3	MDL No. :	MFCD01105748
Formula :	C7H4BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YEDMUIQRKXNDQI-UHFFFAOYSA-N
M.W :	210.03	Pubchem ID :	4246943
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.03
TPSA :	38.67 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.598 mg/ml ; 0.00285 mol/l
Class :	Soluble
Log S (Ali) :	-1.57
Solubility :	5.69 mg/ml ; 0.0271 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0322 mg/ml ; 0.000153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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

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