4-Bromo-3-nitrophenylboronic acid

Introduction

CAS No. :	74386-13-3	MDL No. :	MFCD01074649
Formula :	C6H5BBrNO4	Boiling Point :	-
Linear Structure Formula :	O2NC6H3BrB(OH)2	InChI Key :	ACFLUOVNZOLXAZ-UHFFFAOYSA-N
M.W :	245.82	Pubchem ID :	2773919
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 :	2.0
Molar Refractivity :	52.79
TPSA :	86.28 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	-2.12
Consensus Log Po/w :	-0.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.926 mg/ml ; 0.00377 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.423 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	7.31 mg/ml ; 0.0297 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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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