2,9-bis(4-(phenylazophenylanthra (2,1,9-def:6,5,10-d'e'f'diisoquinoline-1,3,8,10(2H, 9H-tetrone (CI Pigment Red 178

Mainterm	2,9-bis(4-(phenylazophenylanthra (2,1,9-def:6,5,10-d'e'f'diisoquinoline-1,3,8,10(2H, 9H-tetrone (CI Pigment Red 178
CAS Reg.No.(or other ID)	3049-71-6
Regnum

From www.fda.gov

2D Structure
CID	62476
IUPAC Name
InChI	InChI=1S/C48H26N6O4/c55-45-37-23-19-33-35-21-25-39-44-40(48(58)54(47(39)57)32-17-13-30(14-18-32)52-50-28-9-5-2-6-10-28)26-22-36(42(35)44)34-20-24-38(43(37)41(33)34)46(56)53(45)31-15-11-29(12-16-31)51-49-27-7-3-1-4-8-27/h1-26H
InChI Key	PXUJYZVHENREBB-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N3C(=O)C4=C5C(=CC=C6C5=C(C=C4)C7=C8C6=CC=C9C8=C(C=C7)C(=O)N(C9=O)C1=CC=C(C=C1)N=NC1=CC=CC=C1)C3=O
Molecular Formula	C48H26N6O4

From Pubchem

Property Name	Property Value
Molecular Weight	750.774
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Complexity	1470.0
CACTVS Substructure Key Fingerprint	A A A D c e B / u 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 I A A A A D A i B m A A w w M M A A A C K A i V S U A C C A A A l A g A I i A E A Z M g I I D L A l Z G E I Q h g h C D I y Y c Y i 8 C O w A C C A A A Q A A C A A Q Q A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	124.0
Monoisotopic Mass	750.202
Exact Mass	750.202
XLogP3	None
XLogP3-AA	10.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	58
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+	0.9852
Human Intestinal Absorption	HIA+	0.9899
Caco-2 Permeability	Caco2+	0.5725
P-glycoprotein Substrate	Non-substrate	0.7843
P-glycoprotein Inhibitor	Non-inhibitor	0.7176
P-glycoprotein Inhibitor	Non-inhibitor	0.7372
Renal Organic Cation Transporter	Non-inhibitor	0.8721
Distribution
Subcellular localization	Mitochondria	0.7065
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8018
CYP450 2D6 Substrate	Non-substrate	0.8551
CYP450 3A4 Substrate	Substrate	0.5412
CYP450 1A2 Inhibitor	Non-inhibitor	0.6374
CYP450 2C9 Inhibitor	Inhibitor	0.5998
CYP450 2D6 Inhibitor	Non-inhibitor	0.8913
CYP450 2C19 Inhibitor	Inhibitor	0.5251
CYP450 3A4 Inhibitor	Non-inhibitor	0.5236
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7206
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9757
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8879
AMES Toxicity	Non AMES toxic	0.6019
Carcinogens	Non-carcinogens	0.7364
Fish Toxicity	High FHMT	0.9035
Tetrahymena Pyriformis Toxicity	High TPT	0.8847
Honey Bee Toxicity	Low HBT	0.8694
Biodegradation	Not ready biodegradable	0.9863
Acute Oral Toxicity	III	0.6662
Carcinogenicity (Three-class)	Non-required	0.5279

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5780	LogS
Caco-2 Permeability	1.1326	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2884	LD50, mol/kg
Fish Toxicity	0.9948	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7407	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	Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Isoquinolones and derivatives Anthracenes Benzene and substituted derivatives Hydrocarbon derivatives Lactams Organic oxides Organooxygen compounds Heteroaromatic compounds Pyridinones Azacyclic compounds Azo compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Anthracene - Phenanthrene - Azobenzene - Isoquinolone - Isoquinoline - Pyridinone - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Azo compound - Lactam - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen 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.