Anthra[2",1",9":4,5,6;6",5",10":4',5',6']diisoquino[2,1-a:2',1'-a']diperimidine-12,25-dione

Mainterm	Anthra[2",1",9":4,5,6;6",5",10":4',5',6']diisoquino[2,1-a:2',1'-a']diperimidine-12,25-dione
CAS Reg.No.(or other ID)	6859-32-1
Regnum

From www.fda.gov

2D Structure
CID	15440738
IUPAC Name
InChI	InChI=1S/C44H20N4O2/c49-43-29-19-15-25-24-14-18-28-40-30(44(50)48-34-12-4-8-22-6-2-10-32(36(22)34)46-42(28)48)20-16-26(38(24)40)23-13-17-27(39(29)37(23)25)41-45-31-9-1-5-21-7-3-11-33(35(21)31)47(41)43/h1-20H
InChI Key	MDFFDZMXEZGZPB-UHFFFAOYSA-N
Canonical SMILES	C1=CC2=C3C(=C1)N=C4C5=C6C(=CC=C7C6=C(C=C5)C8=CC=C9C1=C(C=CC7=C81)C1=NC5=CC=CC6=C5C(=CC=C6)N1C9=O)C(=O)N4C3=CC=C2
Molecular Formula	C44H20N4O2
Wikipedia	anthra(2'',1'',9'':4,5,6: 6'',5'',10'':4',5',6')diisoquino(2,1-a:2',1'-a')diperimidine-12,25-dione

From Pubchem

Property Name	Property Value
Molecular Weight	636.67
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Complexity	1460.0
CACTVS Substructure Key Fingerprint	A A A D c e B / s A A A A A A A A A A A A A A A A A A A A A A A A A A 8 e M G D A A A A A A D x V A A A H g A A A A A A D A i B m A A x w M M A A A C o A i d y d A C C A A E l A g A J i A E g Z N g I I L L A 3 d G E I Q h g h A D I y Y c Y i c C O w A A C Q A A S A A C A A A S A A C Q A A A A A A A A A A A = =
Topological Polar Surface Area	65.3
Monoisotopic Mass	636.159
Exact Mass	636.159
XLogP3	None
XLogP3-AA	8.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	50
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+	0.9938
Human Intestinal Absorption	HIA+	0.9925
Caco-2 Permeability	Caco2+	0.6174
P-glycoprotein Substrate	Non-substrate	0.7974
P-glycoprotein Inhibitor	Non-inhibitor	0.8273
P-glycoprotein Inhibitor	Non-inhibitor	0.9262
Renal Organic Cation Transporter	Non-inhibitor	0.8226
Distribution
Subcellular localization	Mitochondria	0.7406
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7779
CYP450 2D6 Substrate	Non-substrate	0.7495
CYP450 3A4 Substrate	Non-substrate	0.5889
CYP450 1A2 Inhibitor	Inhibitor	0.6460
CYP450 2C9 Inhibitor	Non-inhibitor	0.8005
CYP450 2D6 Inhibitor	Non-inhibitor	0.9403
CYP450 2C19 Inhibitor	Non-inhibitor	0.8477
CYP450 3A4 Inhibitor	Non-inhibitor	0.9760
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9009
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9843
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9441
AMES Toxicity	AMES toxic	0.6235
Carcinogens	Non-carcinogens	0.9418
Fish Toxicity	Low FHMT	0.7763
Tetrahymena Pyriformis Toxicity	High TPT	0.5070
Honey Bee Toxicity	Low HBT	0.7796
Biodegradation	Not ready biodegradable	0.7533
Acute Oral Toxicity	III	0.3671
Carcinogenicity (Three-class)	Non-required	0.5685

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6143	LogS
Caco-2 Permeability	1.3135	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1290	LD50, mol/kg
Fish Toxicity	2.0717	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1951	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenanthrenes and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenanthrenes and derivatives
Alternative Parents	Isoquinolones and derivatives Organonitrogen compounds Perimidines Hydrocarbon derivatives Lactams Organic oxides Organooxygen compounds Pyridopyrimidines Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Pyridinones Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Anthracene - Phenanthrene - Perimidine - Isoquinolone - Isoquinoline - Pyridopyrimidine - Quinazoline - Pyridinone - Pyridine - Pyrimidine - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.