2,5-Dioxopyrrolidin-1-yl 3-(pyridin-2-yldisulfanyl)propanoate

Introduction

CAS No. :	68181-17-9	MDL No. :	MFCD00009636
Formula :	C12H12N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWDFQMWEFLOOED-UHFFFAOYSA-N
M.W :	312.36	Pubchem ID :	100682
Synonyms :		Chemical Name :	2,5-Dioxopyrrolidin-1-yl 3-(pyridin-2-yldisulfanyl)propanoate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.77
TPSA :	127.17 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) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	3.43 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-2.92
Solubility :	0.378 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.35 mg/ml ; 0.00112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

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

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