3-Carboxy-4-fluorophenylboronic Acid

Introduction

CAS No. :	872460-12-3	MDL No. :	MFCD03095129
Formula :	C7H6BFO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DGORTXQWDDXSIQ-UHFFFAOYSA-N
M.W :	183.93	Pubchem ID :	2763242
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.18
TPSA :	77.76 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	-0.38
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	-0.9
Consensus Log Po/w :	-0.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	6.18 mg/ml ; 0.0336 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	4.11 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	21.0 mg/ml ; 0.114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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

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