1-Methyl-1H-pyrrole-2,5-dione

Introduction

CAS No. :	930-88-1	MDL No. :	MFCD00005508
Formula :	C5H5NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SEEYREPSKCQBBF-UHFFFAOYSA-N
M.W :	111.10	Pubchem ID :	70261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.77
TPSA :	37.38 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	-0.52
Log Po/w (WLOGP) :	-0.84
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	-0.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.2
Solubility :	69.9 mg/ml ; 0.629 mol/l
Class :	Very soluble
Log S (Ali) :	0.2
Solubility :	177.0 mg/ml ; 1.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.04
Solubility :	122.0 mg/ml ; 1.09 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P272-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P333+P313-P362+P364-P405-P501	UN#:	1759
Hazard Statements:	H302-H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine