4-Bromo-2-nitrobenzoic acid

Introduction

CAS No. :	99277-71-1	MDL No. :	MFCD01013599
Formula :	C7H4BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZIRHHEZLJGORGU-UHFFFAOYSA-N
M.W :	246.02	Pubchem ID :	3774467
Synonyms :	2-Nitro-4-bromobenzoic acid

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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.294 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0747 mg/ml ; 0.000304 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 :	1.94

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine