Bis(2,5-dioxopyrrolidin-1-yl) octanedioate

Introduction

CAS No. :	68528-80-3	MDL No. :	MFCD00049059
Formula :	C16H20N2O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWIBGKZDAWNIFC-UHFFFAOYSA-N
M.W :	368.34	Pubchem ID :	100658
Synonyms :	DSS Crosslinker;Disuccinimidyl Suberate;NSC 340008;DSS	Chemical Name :	Bis(2,5-dioxopyrrolidin-1-yl) octanedioate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.79
TPSA :	127.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	-0.1
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	17.0 mg/ml ; 0.0463 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	2.78 mg/ml ; 0.00755 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	3.06 mg/ml ; 0.0083 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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