(2,6-Difluoro-3-nitrophenyl)boronic acid

Introduction

CAS No. :	1150114-28-5	MDL No. :	MFCD12025957
Formula :	C6H4BF2NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SPEDPBJIXAVPMJ-UHFFFAOYSA-N
M.W :	202.91	Pubchem ID :	46738911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.01
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	-1.91
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.04 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-2.26
Solubility :	1.13 mg/ml ; 0.00555 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	11.9 mg/ml ; 0.0585 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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

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