(S)-2-Amino-5-(((R)-1-((carboxymethyl)amino)-3-mercapto-1-oxopropan-2-yl)amino)-5-oxopentanoic acid

Introduction

CAS No. :	70-18-8	MDL No. :	MFCD00065939
Formula :	C10H17N3O6S	Boiling Point :	-
Linear Structure Formula :	HSCH2CH(CONHCH2CO2H)NHCOC2H4CH(NH2)CO2H	InChI Key :	RWSXRVCMGQZWBV-WDSKDSINSA-N
M.W :	307.32	Pubchem ID :	124886
Synonyms :	GSH;γ-L-Glutamyl-L-cysteinyl-glycine;Tathion;Glutathion;Isethion;Glutathione	Chemical Name :	(S)-2-Amino-5-(((R)-1-((carboxymethyl)amino)-3-mercapto-1-oxopropan-2-yl)amino)-5-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	70.37
TPSA :	197.62 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) :	-11.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.32
Log Po/w (XLOGP3) :	-4.5
Log Po/w (WLOGP) :	-2.21
Log Po/w (MLOGP) :	-4.04
Log Po/w (SILICOS-IT) :	-1.37
Consensus Log Po/w :	-2.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	1.82
Solubility :	20100.0 mg/ml ; 65.4 mol/l
Class :	Highly soluble
Log S (Ali) :	0.97
Solubility :	2860.0 mg/ml ; 9.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.08
Solubility :	254.0 mg/ml ; 0.826 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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