1-(2-Bromobenzyl)-1H-pyrrole-2,5-dione

Introduction

CAS No. :	140480-93-9	MDL No. :	N/A
Formula :	C11H8BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YEERFJZGVXWTOL-UHFFFAOYSA-N
M.W :	266.09	Pubchem ID :	60975503
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.96
TPSA :	37.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.524 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	2.27 mg/ml ; 0.00853 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.103 mg/ml ; 0.000388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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