2-(6-Bromopyridin-2-yl)acetic acid

Introduction

CAS No. :	1093879-46-9	MDL No. :	MFCD10000075
Formula :	C7H6BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZQWPHKCEJPCDK-UHFFFAOYSA-N
M.W :	216.03	Pubchem ID :	46835714
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.48
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) :	-10.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	-3.85
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	0.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.97
Solubility :	2040.0 mg/ml ; 9.43 mol/l
Class :	Highly soluble
Log S (Ali) :	3.39
Solubility :	530000.0 mg/ml ; 2450.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.469 mg/ml ; 0.00217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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

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