(4-Fluoro-3-hydroxyphenyl)boronic acid

Introduction

CAS No. :	913835-74-2	MDL No. :	MFCD08689483
Formula :	C6H6BFO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GNCXNRGBOBWFSO-UHFFFAOYSA-N
M.W :	155.92	Pubchem ID :	44717470
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	38.25
TPSA :	60.69 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	-0.77
Consensus Log Po/w :	-0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	4.89 mg/ml ; 0.0314 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	5.97 mg/ml ; 0.0383 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	16.4 mg/ml ; 0.105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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

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