2,2-Dimethyl-4-oxo-3,8,11,14-tetraoxa-5-azaheptadecan-17-oic acid

Introduction

CAS No. :	1347750-75-7	MDL No. :	MFCD24539476
Formula :	C14H27NO7	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PFAQEUVPPBOTTA-UHFFFAOYSA-N
M.W :	321.37	Pubchem ID :	75409984
Synonyms :		Chemical Name :	2,2-Dimethyl-4-oxo-3,8,11,14-tetraoxa-5-azaheptadecan-17-oic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	15
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.95
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) :	-8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	47.5 mg/ml ; 0.148 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	6.41 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.729 mg/ml ; 0.00227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.37

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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