3-Bromo-5-pyridine carboxylic acid

Introduction

CAS No. :	20826-04-4	MDL No. :	MFCD00009783
Formula :	C6H4BrNO2	Boiling Point :	-
Linear Structure Formula :	(C5NH3Br)COOH	InChI Key :	FQIUCPGDKPXSLL-UHFFFAOYSA-N
M.W :	202.01	Pubchem ID :	88707
Synonyms :		Chemical Name :	3-Bromo-5-pyridine carboxylic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.9
TPSA :	50.19 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	-0.34
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.45 mg/ml ; 0.00717 mol/l
Class :	Soluble
Log S (Ali) :	-1.72
Solubility :	3.89 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.12 mg/ml ; 0.00555 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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