21724-96-9 3-(4-Bromophenyl)-1H-pyrrole-2,5-dione

Introduction

CAS No. :	21724-96-9	MDL No. :	MFCD19328381
Formula :	C10H6BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YDIFCLVEBRJPOA-UHFFFAOYSA-N
M.W :	252.06	Pubchem ID :	19843468
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.85
TPSA :	46.17 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.526 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.55 mg/ml ; 0.00613 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0287 mg/ml ; 0.000114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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