4,7,10,13,16,19-Hexaoxa-22-azapentacosanoic acid, 25-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-23-oxo-,

Introduction

CAS No. :	1137109-21-7	MDL No. :	MFCD11041093
Formula :	C26H39N3O13	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AVCPTIUOZBWCKE-UHFFFAOYSA-N
M.W :	601.60	Pubchem ID :	77078209
Synonyms :	Mal-amido-PEG6-NHS ester	Chemical Name :	4,7,10,13,16,19-Hexaoxa-22-azapentacosanoic acid, 25-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-23-oxo-, 2,5-dioxo-1-pyrrolidinyl ester

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.69
Num. rotatable bonds :	27
Num. H-bond acceptors :	13.0
Num. H-bond donors :	1.0
Molar Refractivity :	147.61
TPSA :	185.54 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 :	Yes
Log Kp (skin permeation) :	-12.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.43
Log Po/w (XLOGP3) :	-3.22
Log Po/w (WLOGP) :	-2.25
Log Po/w (MLOGP) :	-2.67
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	-0.39

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	5.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	0.24
Solubility :	1050.0 mg/ml ; 1.74 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.11
Solubility :	471.0 mg/ml ; 0.783 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0412 mg/ml ; 0.0000685 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
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