6-Bromo-3-hydroxypyrazine-2-carboxylic acid

Introduction

CAS No. :	1260667-67-1	MDL No. :	MFCD18250199
Formula :	C5H3BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VMCUQNUHUVHRIL-UHFFFAOYSA-N
M.W :	218.99	Pubchem ID :	70700259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.71
TPSA :	83.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	-0.59
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.12 mg/ml ; 0.00511 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.623 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	10.7 mg/ml ; 0.0489 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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