Potassium (3,5-bis(trifluoromethyl)phenyl)trifluoroborate

Introduction

CAS No. :	166328-09-2	MDL No. :	MFCD03701625
Formula :	C8H3BF9K	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCHMTVMZBOZGCS-UHFFFAOYSA-N
M.W :	320.00	Pubchem ID :	23668091
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.16
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.21
Log Po/w (WLOGP) :	7.34
Log Po/w (MLOGP) :	4.81
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	4.17

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00231 mg/ml ; 0.00000721 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.96
Solubility :	0.00353 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00286 mg/ml ; 0.00000893 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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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