N-Ethyl-N-(3-sulfopropyl)-m-anisidine sodium salt

Introduction

CAS No. :	82611-88-9	MDL No. :	MFCD00083320
Formula :	C12H18NNaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWFOPMKUGZLPQA-UHFFFAOYSA-M
M.W :	295.33	Pubchem ID :	23709986
Synonyms :	ESPAS	Chemical Name :	N-Ethyl-N-(3-sulfopropyl)-m-anisidine sodium salt

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.25
TPSA :	78.05 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-13.78
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	-1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	1.0 mg/ml ; 0.00339 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.388 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.179 mg/ml ; 0.000605 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P302+P352-P305+P351+P338-P332+P313-P337+P313	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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