2,5-Dioxopyrrolidin-1-yl 4-(pyridin-2-yldisulfaneyl)butanoate

Introduction

CAS No. :	115088-06-7	MDL No. :	MFCD20229028
Formula :	C13H14N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	326.39	Pubchem ID :	-
Synonyms :		Chemical Name :	2,5-Dioxopyrrolidin-1-yl 4-(pyridin-2-yldisulfaneyl)butanoate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.58
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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	2.08 mg/ml ; 0.00637 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.167 mg/ml ; 0.000512 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.146 mg/ml ; 0.000449 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

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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