Tetrabutylammonium fluoride trihydrate

Introduction

CAS No. :	87749-50-6	MDL No. :	MFCD00149981
Formula :	C16H42FNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VEPTXBCIDSFGBF-UHFFFAOYSA-M
M.W :	315.51	Pubchem ID :	11726816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.65
TPSA :	27.69 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) :	-8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.49
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	-1.77
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	43.0 mg/ml ; 0.136 mol/l
Class :	Very soluble
Log S (Ali) :	0.1
Solubility :	393.0 mg/ml ; 1.25 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.000142 mg/ml ; 0.000000449 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅲ
GHS Pictogram:

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