Tetraethylammonium tetrafluoroborate

Introduction

CAS No. :	429-06-1	MDL No. :	MFCD00011827
Formula :	C8H20BF4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJRAKUDXACGCHA-UHFFFAOYSA-N
M.W :	217.06	Pubchem ID :	2724277
Synonyms :	N,N,N-Triethylethanaminium tetrafluoroborate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.13
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.73
Log Po/w (WLOGP) :	4.86
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.17
Solubility :	320.0 mg/ml ; 1.47 mol/l
Class :	Highly soluble
Log S (Ali) :	2.24
Solubility :	38100.0 mg/ml ; 175.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.186 mg/ml ; 0.000859 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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