Pentafluorophenylboronic acid

Introduction

CAS No. :	1582-24-7	MDL No. :	MFCD01074663
Formula :	C6H2BF5O2	Boiling Point :	-
Linear Structure Formula :	(HO)2B(C6F5)	InChI Key :	VASOMTXTRMYSKD-UHFFFAOYSA-N
M.W :	211.88	Pubchem ID :	2775922
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.06
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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.21 mg/ml ; 0.00572 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	3.51 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.431 mg/ml ; 0.00203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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

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