Sodium 3-(ethyl(m-tolyl)amino)propane-1-sulfonate

Introduction

CAS No. :	40567-80-4	MDL No. :	MFCD00043050
Formula :	C12H18NNaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJZLCEFCAHNYIR-UHFFFAOYSA-M
M.W :	279.33	Pubchem ID :	23679008
Synonyms :		Chemical Name :	Sodium 3-(ethyl(m-tolyl)amino)propane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.72
TPSA :	68.82 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.18
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	-0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.564 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.226 mg/ml ; 0.000808 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0923 mg/ml ; 0.00033 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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