2,2-Dimethyl-4-oxo-3,8,11-trioxa-5-azatridecan-13-oic acid

Introduction

CAS No. :	108466-89-3	MDL No. :	MFCD17019374
Formula :	C11H21NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OMBVJVWVXRNDSL-UHFFFAOYSA-N
M.W :	263.29	Pubchem ID :	2755940
Synonyms :		Chemical Name :	2,2-Dimethyl-4-oxo-3,8,11-trioxa-5-azatridecan-13-oic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.45
TPSA :	94.09 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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	33.8 mg/ml ; 0.128 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	4.52 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	5.1 mg/ml ; 0.0194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

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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