2-2'-[1,3-phenylenebis(methylene]bis[2,3-dihydro-1H-isoindol-1-one]

Mainterm	2-2'-[1,3-phenylenebis(methylene]bis[2,3-dihydro-1H-isoindol-1-one]
CAS Reg.No.(or other ID)	935739-41-6
Regnum

From www.fda.gov

2D Structure
CID	53413294
IUPAC Name	2-[[3-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-one
InChI	InChI=1S/C24H20N2O2/c27-23-21-10-3-1-8-19(21)15-25(23)13-17-6-5-7-18(12-17)14-26-16-20-9-2-4-11-22(20)24(26)28/h1-12H,13-16H2
InChI Key	XVMPZTINNDQPHX-UHFFFAOYSA-N
Canonical SMILES	C1C2=CC=CC=C2C(=O)N1CC3=CC(=CC=C3)CN4CC5=CC=CC=C5C4=O
Molecular Formula	C24H20N2O2
Wikipedia	2,2'-(1,3-phenylenebis(methylene))bis(2,3-dihydro)-1H-isoindol-1-one

From Pubchem

Property Name	Property Value
Molecular Weight	368.436
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	555.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 M A A A A A A A A A A A A A A A A A A A A W L A A A A w Y M A A A A A A A F g B U A A A H g A A A A A A D A D B m A Q w A I M A A A C I A i F S E A C C A A A k A A A I i A E I B M g I I D K A l R G E I Q h g h g C I i Y c c i M C O g A A C A A A Q A A A A A A Q A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	40.6
Monoisotopic Mass	368.152
Exact Mass	368.152
XLogP3	None
XLogP3-AA	3.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9988
Human Intestinal Absorption	HIA+	0.9951
Caco-2 Permeability	Caco2+	0.6146
P-glycoprotein Substrate	Non-substrate	0.5962
P-glycoprotein Inhibitor	Inhibitor	0.5876
P-glycoprotein Inhibitor	Inhibitor	0.5826
Renal Organic Cation Transporter	Inhibitor	0.5000
Distribution
Subcellular localization	Mitochondria	0.8643
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8134
CYP450 2D6 Substrate	Non-substrate	0.6083
CYP450 3A4 Substrate	Non-substrate	0.5090
CYP450 1A2 Inhibitor	Non-inhibitor	0.7412
CYP450 2C9 Inhibitor	Non-inhibitor	0.8168
CYP450 2D6 Inhibitor	Non-inhibitor	0.7803
CYP450 2C19 Inhibitor	Inhibitor	0.6749
CYP450 3A4 Inhibitor	Non-inhibitor	0.5871
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7505
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9230
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5502
AMES Toxicity	Non AMES toxic	0.7004
Carcinogens	Non-carcinogens	0.9378
Fish Toxicity	High FHMT	0.6492
Tetrahymena Pyriformis Toxicity	High TPT	0.8250
Honey Bee Toxicity	Low HBT	0.7957
Biodegradation	Not ready biodegradable	0.9206
Acute Oral Toxicity	III	0.5776
Carcinogenicity (Three-class)	Non-required	0.6083

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5888	LogS
Caco-2 Permeability	1.3601	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4727	LD50, mol/kg
Fish Toxicity	1.4037	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2808	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isoindoles and derivatives
Subclass	Isoindolines
Intermediate Tree Nodes	Not available
Direct Parent	Isoindolones
Alternative Parents	Organopnictogen compounds Isoindoles Benzene and substituted derivatives Hydrocarbon derivatives Lactams Organic oxides Organooxygen compounds Organonitrogen compounds Azacyclic compounds Tertiary carboxylic acid amides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isoindolone - Isoindole - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.