2,5-Dioxopyrrolidin-1-yl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoate

Introduction

CAS No. :	55750-62-4	MDL No. :	MFCD00043141
Formula :	C11H10N2O6	Boiling Point :	-
Linear Structure Formula :	C4H2O2NCH2CH2COONC4H4O2	InChI Key :	JKHVDAUOODACDU-UHFFFAOYSA-N
M.W :	266.21	Pubchem ID :	4620597
Synonyms :	BMPS	Chemical Name :	2,5-Dioxopyrrolidin-1-yl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.0
TPSA :	101.06 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) :	-9.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-1.58
Log Po/w (WLOGP) :	-1.85
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	-0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.17
Solubility :	182.0 mg/ml ; 0.684 mol/l
Class :	Very soluble
Log S (Ali) :	-0.03
Solubility :	246.0 mg/ml ; 0.925 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	116.0 mg/ml ; 0.438 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

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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