2,5-Dioxopyrrolidin-1-yl acrylate

Introduction

CAS No. :	38862-24-7	MDL No. :	MFCD00078261
Formula :	C7H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXMISKNUHHOXFT-UHFFFAOYSA-N
M.W :	169.13	Pubchem ID :	181508
Synonyms :	N-Succinimidyl acrylate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.67
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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	-0.6
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	44.8 mg/ml ; 0.265 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	33.6 mg/ml ; 0.199 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.23
Solubility :	99.1 mg/ml ; 0.586 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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