Potassium Phenethyltrifluoroborate

Introduction

CAS No. :	329976-74-1	MDL No. :	MFCD09039257
Formula :	C8H9BF3K	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SOZVPVAYKGJPJS-UHFFFAOYSA-N
M.W :	212.06	Pubchem ID :	23697312
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.24
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0283 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.034 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0175 mg/ml ; 0.0000824 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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