2,2-Dimethyl-4-oxo-3,8,11,14,17-pentaoxa-5-azaicosan-20-oic acid

Introduction

CAS No. :	756525-91-4	MDL No. :	MFCD07781254
Formula :	C16H31NO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YEIYIPDFZMLJQH-UHFFFAOYSA-N
M.W :	365.42	Pubchem ID :	2756001
Synonyms :		Chemical Name :	2,2-Dimethyl-4-oxo-3,8,11,14,17-pentaoxa-5-azaicosan-20-oic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	18
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	89.65
TPSA :	112.55 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) :	-8.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	55.7 mg/ml ; 0.152 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	6.52 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.25 mg/ml ; 0.000684 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.63

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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