N-(2-Aminoethyl)maleimide Hydrochloride

Introduction

CAS No. :	134272-64-3	MDL No. :	MFCD09800491
Formula :	C6H9ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJQOCRDPGFWEKA-UHFFFAOYSA-N
M.W :	176.60	Pubchem ID :	22118207
Synonyms :	2-Maleimidoethylamine hydrochloride;N-(2-Aminoethyl)maleimide hydrochloride	Chemical Name :	N-(2-Aminoethyl)maleimide Hydrochloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.25
TPSA :	63.4 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	-0.71
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	-0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	14.3 mg/ml ; 0.0808 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	7.71 mg/ml ; 0.0437 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.06
Solubility :	154.0 mg/ml ; 0.873 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine