2,2-Dimethyl-4,7,10-trioxo-3-oxa-5,8,11-triazatridecan-13-oic acid

Introduction

CAS No. :	28320-73-2	MDL No. :	MFCD00190687
Formula :	C11H19N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHONIQQBOSTHSL-UHFFFAOYSA-N
M.W :	289.29	Pubchem ID :	7019030
Synonyms :		Chemical Name :	2,2-Dimethyl-4,7,10-trioxo-3-oxa-5,8,11-triazatridecan-13-oic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	67.28
TPSA :	133.83 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) :	-8.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	-0.79
Log Po/w (WLOGP) :	-1.17
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	-0.96
Consensus Log Po/w :	-0.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	113.0 mg/ml ; 0.389 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	8.31 mg/ml ; 0.0287 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	11.1 mg/ml ; 0.0385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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:

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