3-Bromo-6-chloropyrazine-2-carboxylic acid

Introduction

CAS No. :	1260773-60-1	MDL No. :	MFCD13193673
Formula :	C5H2BrClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AFCNZNOFVBISIG-UHFFFAOYSA-N
M.W :	237.44	Pubchem ID :	71464147
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.7
TPSA :	63.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
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) :	1.28
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.5 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.643 mg/ml ; 0.00271 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.747 mg/ml ; 0.00315 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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