3-((2-(Methacryloyloxy)ethyl)dimethylammonio)propane-1-sulfonate

Introduction

CAS No. :	3637-26-1	MDL No. :	MFCD00040574
Formula :	C11H21NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCAIDFOKQCVACE-UHFFFAOYSA-N
M.W :	279.35	Pubchem ID :	3034140
Synonyms :		Chemical Name :	3-((2-(Methacryloyloxy)ethyl)dimethylammonio)propane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.86
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) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.01
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	-2.86
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	-0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	16.9 mg/ml ; 0.0606 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	3.73 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.695 mg/ml ; 0.00249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312	Packing Group:	N/A
GHS Pictogram:

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