4-(Ethoxycarbonyl)-N,N,N-trimethylbenzenaminium trifluoromethanesulfonate

Introduction

CAS No. :	124915-06-6	MDL No. :	MFCD17014669
Formula :	C13H18F3NO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WLRXPMQGBKYWNJ-UHFFFAOYSA-M
M.W :	357.35	Pubchem ID :	14288560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.71
TPSA :	91.88 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.63
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	-1.54
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0764 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (Ali) :	-4.37
Solubility :	0.0154 mg/ml ; 0.0000431 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0283 mg/ml ; 0.0000791 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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