3,6-BIS(4-CHLOROPHENYL)-2,5-DIHYDROPYRROLO(3,4-C)PYRROLE-1,4-DIONE

Mainterm	3,6-BIS(4-CHLOROPHENYL)-2,5-DIHYDROPYRROLO(3,4-C)PYRROLE-1,4-DIONE
CAS Reg.No.(or other ID)	84632-65-5
Regnum	178.3297

From www.fda.gov

2D Structure
CID	5490942
IUPAC Name	1,4-bis(4-chlorophenyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione
InChI	InChI=1S/C18H10Cl2N2O2/c19-11-5-1-9(2-6-11)15-13-14(18(24)21-15)16(22-17(13)23)10-3-7-12(20)8-4-10/h1-8H,(H,21,24)(H,22,23)
InChI Key	JNNHVXMCVRYTTN-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1C2=C3C(=C(NC3=O)C4=CC=C(C=C4)Cl)C(=O)N2)Cl
Molecular Formula	C18H10Cl2N2O2
Wikipedia	pigment red 254

From Pubchem

Property Name	Property Value
Molecular Weight	357.19
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	583.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 M A A G A A A A A A A A A A A A A A A A A Q I A A A A w Y A A A A A A Q A A A B Q A A A H g I Q A A A A D A q B m C A w A I L A A A C I A i V S U A C C A A A g B Q A I i A E A B s g I I D K B k x G E I A h g h A C I i U c V g A A O B A A A A A A A A A A I A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	58.2
Monoisotopic Mass	356.012
Exact Mass	356.012
XLogP3	None
XLogP3-AA	3.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
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+	0.9870
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2-	0.6250
P-glycoprotein Substrate	Non-substrate	0.7750
P-glycoprotein Inhibitor	Non-inhibitor	0.9182
P-glycoprotein Inhibitor	Non-inhibitor	0.8737
Renal Organic Cation Transporter	Non-inhibitor	0.8555
Distribution
Subcellular localization	Mitochondria	0.7437
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7703
CYP450 2D6 Substrate	Non-substrate	0.8320
CYP450 3A4 Substrate	Non-substrate	0.5453
CYP450 1A2 Inhibitor	Inhibitor	0.8773
CYP450 2C9 Inhibitor	Non-inhibitor	0.7049
CYP450 2D6 Inhibitor	Non-inhibitor	0.7883
CYP450 2C19 Inhibitor	Non-inhibitor	0.8551
CYP450 3A4 Inhibitor	Non-inhibitor	0.5905
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6224
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9929
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6951
AMES Toxicity	Non AMES toxic	0.7197
Carcinogens	Non-carcinogens	0.8848
Fish Toxicity	High FHMT	0.9667
Tetrahymena Pyriformis Toxicity	High TPT	0.9813
Honey Bee Toxicity	Low HBT	0.7837
Biodegradation	Not ready biodegradable	0.9935
Acute Oral Toxicity	III	0.6400
Carcinogenicity (Three-class)	Non-required	0.5596

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.7592	LogS
Caco-2 Permeability	1.1280	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9342	LD50, mol/kg
Fish Toxicity	1.1665	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8208	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrrolines
Subclass	Phenylpyrrolines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyrrolines
Alternative Parents	Organopnictogen compounds Secondary carboxylic acid amides Organonitrogen compounds Hydrocarbon derivatives Lactams Aryl chlorides Organic oxides Organochlorides Vinylogous amides Pyrroles Chlorobenzenes Carbonyl compounds Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	2-phenylpyrroline - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.