3-Bromo-5-(ethoxycarbonyl)benzoic acid

Introduction

CAS No. :	2089325-52-8	MDL No. :	MFCD30528658
Formula :	C10H9BrO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VHJVUJLICXDBNL-UHFFFAOYSA-N
M.W :	273.08	Pubchem ID :	67214705
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.19
TPSA :	63.6 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.242 mg/ml ; 0.000887 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.126 mg/ml ; 0.000462 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.215 mg/ml ; 0.000787 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

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

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