4-(2,5-Dioxo-2,5-dihydro-pyrrol-1-yl)-benzoicacid

Introduction

CAS No. :	17057-04-4	MDL No. :	MFCD00458571
Formula :	C11H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKUOJDGRNKVVFF-UHFFFAOYSA-N
M.W :	217.17	Pubchem ID :	86925
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.97
TPSA :	74.68 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	4.11 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	3.75 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	6.37 mg/ml ; 0.0293 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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