22206-57-1 Tetrabutylammonium fluoride xhydrate

Introduction

CAS No. :	22206-57-1	MDL No. :	MFCD00149980
Formula :	C16H38FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQCWXKSHRQJGPH-UHFFFAOYSA-M
M.W :	279.48	Pubchem ID :	16211673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.56
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.66
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	16.1 mg/ml ; 0.0575 mol/l
Class :	Very soluble
Log S (Ali) :	-0.5
Solubility :	87.9 mg/ml ; 0.314 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.000125 mg/ml ; 0.000000449 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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