3-Bromo-2-nitrobenzoic acid

Introduction

CAS No. :	116529-61-4	MDL No. :	MFCD10700064
Formula :	C7H4BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JAURIZJCCFDGDI-UHFFFAOYSA-N
M.W :	246.02	Pubchem ID :	268425
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.92
TPSA :	83.12 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.376 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.112 mg/ml ; 0.000456 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	2.4 mg/ml ; 0.00977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 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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