5-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentanoic acid

Introduction

CAS No. :	57078-99-6	MDL No. :	MFCD04115790
Formula :	C9H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACVAAFHNDGTZLL-UHFFFAOYSA-N
M.W :	197.19	Pubchem ID :	23273872
Synonyms :		Chemical Name :	5-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.77
TPSA :	74.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	15.3 mg/ml ; 0.0775 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	3.57 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	46.0 mg/ml ; 0.233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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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