166328-08-1 (T-4)-Potassium trifluoro(4-(trifluoromethyl)phenyl)borate

Introduction

CAS No. :	166328-08-1	MDL No. :	MFCD04039955
Formula :	C7H4BF6K	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVDSXGFQLXKOID-UHFFFAOYSA-N
M.W :	252.01	Pubchem ID :	23679121
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.93
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.32
Log Po/w (WLOGP) :	-5.63
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0257 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0233 mg/ml ; 0.0000925 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0169 mg/ml ; 0.0000671 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.43

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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