2-((2-Oxo-2-((2-oxotetrahydrothiophen-3-yl)amino)ethyl)thio)acetic acid

Introduction

CAS No. :	84611-23-4	MDL No. :	MFCD00867664
Formula :	C8H11NO4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGFORSXNKQLDNO-UHFFFAOYSA-N
M.W :	249.31	Pubchem ID :	65632
Synonyms :	RV 144;Erdostin;PV 144	Chemical Name :	2-((2-Oxo-2-((2-oxotetrahydrothiophen-3-yl)amino)ethyl)thio)acetic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.61
TPSA :	134.07 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) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-0.79
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	28.7 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (Ali) :	-2.28
Solubility :	1.3 mg/ml ; 0.0052 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	21.8 mg/ml ; 0.0875 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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