6-Bromopyrido[2,3-b]pyrazine

Introduction

CAS No. :	1204298-53-2	MDL No. :	MFCD13185282
Formula :	C7H4BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLMAHBCUEYQXKS-UHFFFAOYSA-N
M.W :	210.03	Pubchem ID :	54759071
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.365 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	2.53 mg/ml ; 0.012 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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