5-Oxo-5-(3-oxopiperazin-1-yl)pentanoic acid

Introduction

CAS No. :	926237-98-1	MDL No. :	MFCD09045202
Formula :	C9H14N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OTMZYGMITILGKO-UHFFFAOYSA-N
M.W :	214.22	Pubchem ID :	16772873
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.96
TPSA :	86.71 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) :	-8.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	-1.37
Log Po/w (WLOGP) :	-1.56
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	-0.01
Consensus Log Po/w :	-0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	227.0 mg/ml ; 1.06 mol/l
Class :	Highly soluble
Log S (Ali) :	0.05
Solubility :	240.0 mg/ml ; 1.12 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.81
Solubility :	33.2 mg/ml ; 0.155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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