(3-Amino-3-carboxypropyl)dimethylsulfonium chloride

Introduction

CAS No. :	3493-12-7	MDL No. :	MFCD00031700
Formula :	C6H14ClNO2S	Boiling Point :	-
Linear Structure Formula :	HOOCCH(NH2)CH2CH2S(CH3)2Cl	InChI Key :	MYGVPKMVGSXPCQ-UHFFFAOYSA-N
M.W :	199.70	Pubchem ID :	14220
Synonyms :	VitaMin U;Cabagin-U;Smethylmethionine;Methylmethioninesulfonium Chloride	Chemical Name :	(3-Amino-3-carboxypropyl)dimethylsulfonium chloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.71
TPSA :	88.62 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) :	-9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.23
Log Po/w (WLOGP) :	-3.33
Log Po/w (MLOGP) :	-1.47
Log Po/w (SILICOS-IT) :	-1.23
Consensus Log Po/w :	-1.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.59
Solubility :	778.0 mg/ml ; 3.9 mol/l
Class :	Highly soluble
Log S (Ali) :	0.9
Solubility :	1590.0 mg/ml ; 7.98 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	46.5 mg/ml ; 0.233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

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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