705254-32-6 Potassium trifluoro(4-vinylphenyl)borate

Introduction

CAS No. :	705254-32-6	MDL No. :	MFCD09993051
Formula :	C8H7BF3K	Boiling Point :	-
Linear Structure Formula :	CH2CHC6H4BF3K	InChI Key :	HNOYWVVIZWIBQK-UHFFFAOYSA-N
M.W :	210.05	Pubchem ID :	23672291
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.24
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0208 mg/ml ; 0.0000991 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.92
Solubility :	0.0253 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.04 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.99

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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