Sodium 3-[(3,5-Dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulfonate

Introduction

CAS No. :	83777-30-4	MDL No. :	MFCD00057627
Formula :	C13H20NNaO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDARHUHTZKLJET-UHFFFAOYSA-M
M.W :	341.36	Pubchem ID :	23677928
Synonyms :		Chemical Name :	Sodium 3-[(3,5-Dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.9
TPSA :	107.51 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) :	-7.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.73
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	-1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	3.25 mg/ml ; 0.00953 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	1.2 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	1.38 mg/ml ; 0.00404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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