(2,5-Difluoro-1,4-phenylene)diboronic acid

Introduction

CAS No. :	1256358-83-4	MDL No. :	MFCD17015780
Formula :	C6H6B2F2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSOLBHLZNAGMMP-UHFFFAOYSA-N
M.W :	201.73	Pubchem ID :	53216760
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 :	4.0
Molar Refractivity :	46.01
TPSA :	80.92 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 :	Yes
Log Kp (skin permeation) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	-1.84
Log Po/w (MLOGP) :	-0.59
Log Po/w (SILICOS-IT) :	-2.33
Consensus Log Po/w :	-0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	11.8 mg/ml ; 0.0586 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	13.4 mg/ml ; 0.0664 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	36.5 mg/ml ; 0.181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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