5-Bromo-2-(carboxymethyl)benzoic acid

Introduction

CAS No. :	19725-82-7	MDL No. :	MFCD11877995
Formula :	C9H7BrO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFYONOBJKYTLNC-UHFFFAOYSA-N
M.W :	259.05	Pubchem ID :	10634987
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.65
TPSA :	74.6 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.692 mg/ml ; 0.00267 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.432 mg/ml ; 0.00167 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	1.02 mg/ml ; 0.00394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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