(2-Carboxyethyl)dimethylsulfonium chloride

Introduction

CAS No. :	4337-33-1	MDL No. :	MFCD00142888
Formula :	C5H11ClO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRUMKKGRKSSZKY-UHFFFAOYSA-N
M.W :	170.66	Pubchem ID :	5316899
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.2
TPSA :	62.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	-2.66
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	-0.71
Consensus Log Po/w :	-0.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	6.06 mg/ml ; 0.0355 mol/l
Class :	Very soluble
Log S (Ali) :	-2.1
Solubility :	1.35 mg/ml ; 0.00793 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	20.5 mg/ml ; 0.12 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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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