57078-98-5 4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoic acid

Introduction

CAS No. :	57078-98-5	MDL No. :	MFCD00043139
Formula :	C8H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCPQROHLJFARLL-UHFFFAOYSA-N
M.W :	183.16	Pubchem ID :	3404904
Synonyms :		Chemical Name :	4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.96
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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	-0.6
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.0
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	19.9 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	5.35 mg/ml ; 0.0292 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.22
Solubility :	110.0 mg/ml ; 0.598 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:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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