Tetramethylammonium fluoride tetrahydrate

Introduction

CAS No. :	17787-40-5	MDL No. :	MFCD00149968
Formula :	C4H20FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQFTZNVQVRRDLN-UHFFFAOYSA-M
M.W :	165.20	Pubchem ID :	2723808
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	37.02
TPSA :	36.92 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 :	Yes
Log Kp (skin permeation) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.85
Log Po/w (XLOGP3) :	-1.06
Log Po/w (WLOGP) :	-2.93
Log Po/w (MLOGP) :	-6.22
Log Po/w (SILICOS-IT) :	-0.51
Consensus Log Po/w :	-3.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.2
Solubility :	105.0 mg/ml ; 0.636 mol/l
Class :	Very soluble
Log S (Ali) :	0.77
Solubility :	981.0 mg/ml ; 5.94 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	7.38 mg/ml ; 0.0447 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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