(2'-Fluoro-[1,1'-biphenyl]-4-yl)boronic acid

Introduction

CAS No. :	1383531-49-4	MDL No. :	MFCD03095260
Formula :	C12H10BFO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VXZNXBXQOLYKSL-UHFFFAOYSA-N
M.W :	216.02	Pubchem ID :	67361177
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.66
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.134 mg/ml ; 0.000618 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.194 mg/ml ; 0.000897 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0175 mg/ml ; 0.0000811 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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