Tetraethylammonium p-Toluenesulfonate

Introduction

CAS No. :	733-44-8	MDL No. :	MFCD00011831
Formula :	C15H27NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKFFSWPNFCXGIQ-UHFFFAOYSA-M
M.W :	301.45	Pubchem ID :	101846
Synonyms :	Tetraethylammonium 4-methylbenzenesulfonate	Chemical Name :	Tetraethylammonium p-Toluenesulfonate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.36
TPSA :	65.58 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.24
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	-0.77
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.14 mg/ml ; 0.000464 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0498 mg/ml ; 0.000165 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.259 mg/ml ; 0.000859 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.53

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312-P302+P352-P305+P351+P338-P310-P321-P330-P333+P313-P363-P501	UN#:	N/A
Hazard Statements:	H302-H317-H318	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine