3-Sulfopropyl Methacrylate Potassium Salt

Introduction

CAS No. :	31098-21-2	MDL No. :	MFCD00010139
Formula :	C7H11KO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PNOXUQIZPBURMT-UHFFFAOYSA-M
M.W :	246.32	Pubchem ID :	23682747
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.26
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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.59
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.39
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) :	-1.52
Solubility :	7.45 mg/ml ; 0.0302 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	1.02 mg/ml ; 0.00414 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	26.2 mg/ml ; 0.106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P261-P272-P280-P302+P352-P362+P364-P333+P313	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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