3-Bromo-4-nitrobenzoic acid

Introduction

CAS No. :	101420-81-9	MDL No. :	MFCD04117949
Formula :	C7H4BrNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KKPPNEJUUOQRLE-UHFFFAOYSA-N
M.W :	246.02	Pubchem ID :	16218087
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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.182 mg/ml ; 0.00074 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.034 mg/ml ; 0.000138 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 :	1.74

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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