N,N-Diethyl-N-methylethanaminium tetrafluoroborate

Introduction

CAS No. :	69444-47-9	MDL No. :	MFCD08458747
Formula :	C7H18BF4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OHZMHURLSZDGTO-UHFFFAOYSA-N
M.W :	203.03	Pubchem ID :	11745724
Synonyms :	Triethylmethylammonium tetrafluoroborate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.32
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) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	-1.15
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	78.0 mg/ml ; 0.384 mol/l
Class :	Very soluble
Log S (Ali) :	1.25
Solubility :	3590.0 mg/ml ; 17.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.461 mg/ml ; 0.00227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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