Tetrabutylammonium trifluoromethanesulfonate

Introduction

CAS No. :	35895-70-6	MDL No. :	MFCD00042585
Formula :	C17H36F3NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNJQKNVVBBIPBA-UHFFFAOYSA-M
M.W :	391.53	Pubchem ID :	2733306
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.2
TPSA :	65.58 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) :	-4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.82
Log Po/w (XLOGP3) :	5.61
Log Po/w (WLOGP) :	7.4
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00446 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.75
Solubility :	0.0000696 mg/ml ; 0.000000178 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.000176 mg/ml ; 0.000000449 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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