Potassium (2,6-difluorophenyl)trifluoroborate

Introduction

CAS No. :	267006-25-7	MDL No. :	MFCD05865179
Formula :	C6H3BF5K	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUCOCDVVPJFGSH-UHFFFAOYSA-N
M.W :	219.99	Pubchem ID :	23677741
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.07
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) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	3.64
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0371 mg/ml ; 0.000169 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.103 mg/ml ; 0.000469 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.032 mg/ml ; 0.000146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.07

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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