3-(N-Ethyl-3-methylanilino)-2-hydroxypropanesulfonic acid sodium salt

Introduction

CAS No. :	82692-93-1	MDL No. :	MFCD00040641
Formula :	C12H18NNaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRQRBVOQGUPTLG-UHFFFAOYSA-M
M.W :	295.33	Pubchem ID :	23676159
Synonyms :	TOOS sodium salt	Chemical Name :	3-(N-Ethyl-3-methylanilino)-2-hydroxypropanesulfonic acid sodium salt

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.88
TPSA :	89.05 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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-14.93
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	-2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	2.02 mg/ml ; 0.00686 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.933 mg/ml ; 0.00316 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.84 mg/ml ; 0.00284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.84

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

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