2,5-Dioxopyrrolidin-1-yl 2-iodoacetate

Introduction

CAS No. :	39028-27-8	MDL No. :	MFCD00058451
Formula :	C6H6INO4	Boiling Point :	-
Linear Structure Formula :	ICH2COON(CO)2C2H4	InChI Key :	VRDGQQTWSGDXCU-UHFFFAOYSA-N
M.W :	283.02	Pubchem ID :	3299230
Synonyms :	SIA Crosslinker	Chemical Name :	2,5-Dioxopyrrolidin-1-yl 2-iodoacetate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.3
TPSA :	63.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	12.9 mg/ml ; 0.0457 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	45.4 mg/ml ; 0.16 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	20.3 mg/ml ; 0.0718 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.39

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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