2,5-Dioxopyrrolidin-1-yl 6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoate

Introduction

CAS No. :	55750-63-5	MDL No. :	MFCD00043043
Formula :	C14H16N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLARLSIGSPVYHX-UHFFFAOYSA-N
M.W :	308.29	Pubchem ID :	5091655
Synonyms :	EMCS	Chemical Name :	2,5-Dioxopyrrolidin-1-yl 6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.42
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) :	-8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	-0.51
Log Po/w (WLOGP) :	-0.68
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	38.6 mg/ml ; 0.125 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	22.1 mg/ml ; 0.0717 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	8.55 mg/ml ; 0.0277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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