Tetrabutylammonium hexafluorophosphate(V)

Introduction

CAS No. :	3109-63-5	MDL No. :	MFCD00011748
Formula :	C16H36F6NP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BKBKEFQIOUYLBC-UHFFFAOYSA-N
M.W :	387.43	Pubchem ID :	165075
Synonyms :		Chemical Name :	Tetrabutylammonium hexafluorophosphate(V)

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.97
TPSA :	13.59 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	10.91
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	4.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0501 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0544 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.000174 mg/ml ; 0.000000449 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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