153766-81-5 Potassium trifluoro(phenyl)borate

Introduction

CAS No. :	153766-81-5	MDL No. :	MFCD01318172
Formula :	C6H5BF3K	Boiling Point :	-
Linear Structure Formula :	K(C6H5)BF3	InChI Key :	DVAFPKUGAUFBTJ-UHFFFAOYSA-N
M.W :	184.01	Pubchem ID :	23675248
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.15
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) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	2.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0601 mg/ml ; 0.000327 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.139 mg/ml ; 0.000757 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.102 mg/ml ; 0.000555 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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