2,5-Dioxopyrrolidin-1-yl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate

Introduction

CAS No. :	80307-12-6	MDL No. :	MFCD00036817
Formula :	C12H12N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVGATNRYUYNBHO-UHFFFAOYSA-N
M.W :	280.23	Pubchem ID :	133440
Synonyms :		Chemical Name :	2,5-Dioxopyrrolidin-1-yl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.8
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) :	-8.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	-1.22
Log Po/w (WLOGP) :	-1.46
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	-0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	108.0 mg/ml ; 0.387 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	110.0 mg/ml ; 0.391 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	48.7 mg/ml ; 0.174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.89

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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