3,6-bis-([1,1'-biphenyl]-4-yl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione

Mainterm	3,6-bis-([1,1'-biphenyl]-4-yl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione
CAS Reg.No.(or other ID)	88949-33-1
Regnum

From www.fda.gov

2D Structure
CID	15883807
IUPAC Name	1,4-bis(4-phenylphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione
InChI	InChI=1S/C30H20N2O2/c33-29-25-26(28(32-29)24-17-13-22(14-18-24)20-9-5-2-6-10-20)30(34)31-27(25)23-15-11-21(12-16-23)19-7-3-1-4-8-19/h1-18H,(H,31,34)(H,32,33)
InChI Key	YLGDYASRRVBIRS-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C4C(=C(NC4=O)C5=CC=C(C=C5)C6=CC=CC=C6)C(=O)N3
Molecular Formula	C30H20N2O2
Wikipedia	pigment red 264

From Pubchem

Property Name	Property Value
Molecular Weight	440.502
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	786.0
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 Q I A A A A w Y M G A A A A Q A A A B V A A A H g A Q A A A A D A i B m A A w A I L A A A C I A i V S U A C C A A A g A A A I i A E A B M g I I D K A k R G E I A h g h A C I i U c V g M A O w A A A A A A A A A C A 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	440.152
Exact Mass	440.152
XLogP3	None
XLogP3-AA	5.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	34
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+	0.9893
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2-	0.7141
P-glycoprotein Substrate	Non-substrate	0.7672
P-glycoprotein Inhibitor	Non-inhibitor	0.8882
P-glycoprotein Inhibitor	Non-inhibitor	0.8615
Renal Organic Cation Transporter	Non-inhibitor	0.8714
Distribution
Subcellular localization	Mitochondria	0.7241
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7609
CYP450 2D6 Substrate	Non-substrate	0.8084
CYP450 3A4 Substrate	Non-substrate	0.6221
CYP450 1A2 Inhibitor	Inhibitor	0.8820
CYP450 2C9 Inhibitor	Non-inhibitor	0.6696
CYP450 2D6 Inhibitor	Non-inhibitor	0.7917
CYP450 2C19 Inhibitor	Non-inhibitor	0.8200
CYP450 3A4 Inhibitor	Non-inhibitor	0.6748
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5000
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9950
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7032
AMES Toxicity	Non AMES toxic	0.7421
Carcinogens	Non-carcinogens	0.9306
Fish Toxicity	High FHMT	0.9004
Tetrahymena Pyriformis Toxicity	High TPT	0.8862
Honey Bee Toxicity	Low HBT	0.7390
Biodegradation	Not ready biodegradable	0.9401
Acute Oral Toxicity	III	0.6585
Carcinogenicity (Three-class)	Non-required	0.5745

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.5132	LogS
Caco-2 Permeability	1.0799	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9273	LD50, mol/kg
Fish Toxicity	1.4434	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5449	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Biphenyls and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Biphenyls and derivatives
Alternative Parents	Organopnictogen compounds Secondary carboxylic acid amides Pyrroles Hydrocarbon derivatives Lactams Organic oxides Phenylpyrrolines Azacyclic compounds Vinylogous amides Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Biphenyl - 2-phenylpyrroline - Pyrrole - Pyrroline - Vinylogous amide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.