2-[(2-Methoxy-2-oxoethyl)sulfanyl]acetic acid

Introduction

CAS No. :	91114-48-6	MDL No. :	MFCD11646668
Formula :	C5H8O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNPVYNMNQMSFNP-UHFFFAOYSA-N
M.W :	164.18	Pubchem ID :	13720381
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.8
TPSA :	88.9 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	27.7 mg/ml ; 0.168 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	2.47 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	94.0 mg/ml ; 0.573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-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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