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

Introduction

CAS No. :	955094-26-5	MDL No. :	MFCD11041137
Formula :	C18H23N3O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZPDZOJURBVWHS-UHFFFAOYSA-N
M.W :	425.39	Pubchem ID :	51340948
Synonyms :		Chemical Name :	2,5-Dioxopyrrolidin-1-yl 3-(2-(2-(3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido)ethoxy)ethoxy)propanoate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	15
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.82
TPSA :	148.62 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	-2.63
Log Po/w (WLOGP) :	-2.31
Log Po/w (MLOGP) :	-1.44
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	-0.72

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.17
Solubility :	628.0 mg/ml ; 1.48 mol/l
Class :	Highly soluble
Log S (Ali) :	0.06
Solubility :	485.0 mg/ml ; 1.14 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	2.9 mg/ml ; 0.00681 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.8

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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