5-Oxo-5-(pyrrolidin-1-yl)pentanoic acid

Introduction

CAS No. :	5724-80-1	MDL No. :	MFCD01339572
Formula :	C9H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WFRISUAVYJAVNH-UHFFFAOYSA-N
M.W :	185.22	Pubchem ID :	752699
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.05
TPSA :	57.61 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	40.7 mg/ml ; 0.22 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	32.1 mg/ml ; 0.173 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.86
Solubility :	25.4 mg/ml ; 0.137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

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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