1-(2-Aminoethyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate

Introduction

CAS No. :	146474-00-2	MDL No. :	MFCD01073617
Formula :	C8H9F3N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNHKVOGCDPODMT-UHFFFAOYSA-N
M.W :	254.16	Pubchem ID :	16212752
Synonyms :	N-(2-Aminoethyl)maleimide (trifluoroacetate salt);2-Maleimidoethylamine	Chemical Name :	1-(2-Aminoethyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.98
TPSA :	100.7 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) :	-9.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.76
Log Po/w (XLOGP3) :	-1.71
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	-0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.14
Solubility :	184.0 mg/ml ; 0.724 mol/l
Class :	Very soluble
Log S (Ali) :	0.11
Solubility :	326.0 mg/ml ; 1.28 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.06
Solubility :	222.0 mg/ml ; 0.873 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.34

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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