2,2-Dimethyl-4-oxo-3,8,11,14-tetraoxa-5-azahexadecan-16-oic acid

Introduction

CAS No. :	462100-06-7	MDL No. :	MFCD22376773
Formula :	C13H25NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFSMYFLQPDFUOI-UHFFFAOYSA-N
M.W :	307.34	Pubchem ID :	15544433
Synonyms :		Chemical Name :	2,2-Dimethyl-4-oxo-3,8,11,14-tetraoxa-5-azahexadecan-16-oic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	14
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.15
TPSA :	103.32 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) :	-8.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	41.3 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	4.83 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.74 mg/ml ; 0.00568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

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:

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