216434-82-1 Potassium trifluoro(p-tolyl)borate

Introduction

CAS No. :	216434-82-1	MDL No. :	MFCD01318171
Formula :	C7H7BF3K	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRWDYXJWQBTBAH-UHFFFAOYSA-N
M.W :	198.04	Pubchem ID :	23682258
Synonyms :		Chemical Name :	Potassium trifluoro(p-tolyl)borate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.12
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) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.034 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0634 mg/ml ; 0.00032 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0439 mg/ml ; 0.000222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.68

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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