3-Oxo-1-phenyl-2,7,10,13,16-pentaoxa-4-azanonadecan-19-oic acid

Introduction

CAS No. :	756526-00-8	MDL No. :	MFCD11041139
Formula :	C19H29NO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGTQYXJCFILXDO-UHFFFAOYSA-N
M.W :	399.44	Pubchem ID :	51340940
Synonyms :		Chemical Name :	3-Oxo-1-phenyl-2,7,10,13,16-pentaoxa-4-azanonadecan-19-oic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	19
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.68
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) :	-8.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.78
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	14.5 mg/ml ; 0.0362 mol/l
Class :	Very soluble
Log S (Ali) :	-2.28
Solubility :	2.11 mg/ml ; 0.00527 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.00566 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.52

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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