1-tert-Butyl 18-(2,5-dioxopyrrolidin-1-yl) octadecanedioate

Introduction

CAS No. :	843666-34-2	MDL No. :	MFCD29923003
Formula :	C26H45NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTOVMMPSILRQQJ-UHFFFAOYSA-N
M.W :	467.64	Pubchem ID :	58249213
Synonyms :		Chemical Name :	1-tert-Butyl 18-(2,5-dioxopyrrolidin-1-yl) octadecanedioate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	21
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	134.8
TPSA :	89.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.58
Log Po/w (XLOGP3) :	7.19
Log Po/w (WLOGP) :	5.8
Log Po/w (MLOGP) :	3.99
Log Po/w (SILICOS-IT) :	6.73
Consensus Log Po/w :	5.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.88
Solubility :	0.000612 mg/ml ; 0.00000131 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.9
Solubility :	0.000000586 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.03
Solubility :	0.0000441 mg/ml ; 0.0000000944 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.28

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:

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