3-Nitrophenylboronic acid

Introduction

CAS No. :	13331-27-6	MDL No. :	MFCD00007193
Formula :	C6H6BNO4	Boiling Point :	No data available
Linear Structure Formula :	O2N(C6H4)B(OH)2	InChI Key :	ZNRGSYUVFVNSAW-UHFFFAOYSA-N
M.W :	166.93	Pubchem ID :	1677
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	45.09
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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	-0.73
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	-2.85
Consensus Log Po/w :	-0.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	5.01 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.53 mg/ml ; 0.00917 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	36.4 mg/ml ; 0.218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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