4-Fluorophenylboronic acid

Introduction

CAS No. :	1765-93-1	MDL No. :	MFCD00039136
Formula :	C6H6BFO2	Boiling Point :	-
Linear Structure Formula :	B(OH)2C6H4F	InChI Key :	LBUNNMJLXWQQBY-UHFFFAOYSA-N
M.W :	139.92	Pubchem ID :	285645
Synonyms :	P-Fluorophenylboronic acid	Chemical Name :	4-Fluorophenylboronic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.23
TPSA :	40.46 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	2.98 mg/ml ; 0.0213 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	6.03 mg/ml ; 0.0431 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	4.04 mg/ml ; 0.0288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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