1-(tert-Butyl)-1H-pyrrole-2,5-dione

Introduction

CAS No. :	4144-22-3	MDL No. :	MFCD00191885
Formula :	C8H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YEKDUBMGZZTUDY-UHFFFAOYSA-N
M.W :	153.18	Pubchem ID :	643190
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.23
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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	14.6 mg/ml ; 0.0955 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	23.0 mg/ml ; 0.15 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	22.7 mg/ml ; 0.148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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