2-(2-Bromo-4-methoxyphenyl)acetic acid

Introduction

CAS No. :	66916-99-2	MDL No. :	MFCD02664700
Formula :	C9H9BrO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XQELSBAAFMYSMG-UHFFFAOYSA-N
M.W :	245.07	Pubchem ID :	3963668
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.18
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.393 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.542 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.169 mg/ml ; 0.000689 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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