2,2-DIMETHYLANTHRA(2,1,9-DEF:6,5,10-D'E'F')DIISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE

Mainterm	2,2-DIMETHYLANTHRA(2,1,9-DEF:6,5,10-D'E'F')DIISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE
CAS Reg.No.(or other ID)	5521-31-3
Regnum	178.3297

From www.fda.gov

2D Structure
CID	79657
IUPAC Name
InChI	InChI=1S/C26H14N2O4/c1-27-23(29)15-7-3-11-13-5-9-17-22-18(26(32)28(2)25(17)31)10-6-14(20(13)22)12-4-8-16(24(27)30)21(15)19(11)12/h3-10H,1-2H3
InChI Key	PJQYNUFEEZFYIS-UHFFFAOYSA-N
Canonical SMILES	CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)C)C1=O
Molecular Formula	C26H14N2O4
Wikipedia	Pigment Red 179

From Pubchem

Property Name	Property Value
Molecular Weight	418.408
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Complexity	789.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 O 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 C B m A Q y A M 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 B G E I Q h g h i C I i Y c Y i 8 C O w A A C A A A Q A A C A A A Q A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	74.8
Monoisotopic Mass	418.095
Exact Mass	418.095
XLogP3	None
XLogP3-AA	3.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	32
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+	0.9755
Human Intestinal Absorption	HIA+	0.9264
Caco-2 Permeability	Caco2+	0.7523
P-glycoprotein Substrate	Non-substrate	0.6673
P-glycoprotein Inhibitor	Non-inhibitor	0.8169
P-glycoprotein Inhibitor	Non-inhibitor	0.9258
Renal Organic Cation Transporter	Non-inhibitor	0.8462
Distribution
Subcellular localization	Mitochondria	0.6983
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8022
CYP450 2D6 Substrate	Non-substrate	0.8553
CYP450 3A4 Substrate	Substrate	0.5363
CYP450 1A2 Inhibitor	Non-inhibitor	0.6858
CYP450 2C9 Inhibitor	Non-inhibitor	0.8820
CYP450 2D6 Inhibitor	Non-inhibitor	0.9803
CYP450 2C19 Inhibitor	Non-inhibitor	0.8880
CYP450 3A4 Inhibitor	Non-inhibitor	0.6641
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8941
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9892
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8938
AMES Toxicity	Non AMES toxic	0.8195
Carcinogens	Non-carcinogens	0.9298
Fish Toxicity	Low FHMT	0.7514
Tetrahymena Pyriformis Toxicity	High TPT	0.7817
Honey Bee Toxicity	Low HBT	0.7884
Biodegradation	Not ready biodegradable	0.8646
Acute Oral Toxicity	III	0.6659
Carcinogenicity (Three-class)	Non-required	0.6003

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7093	LogS
Caco-2 Permeability	1.3590	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4650	LD50, mol/kg
Fish Toxicity	1.2857	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4796	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 Isoquinolones and derivatives Organonitrogen compounds Hydrocarbon derivatives Lactams Organic oxides Organooxygen compounds Heteroaromatic compounds Pyridinones Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Anthracene - Phenanthrene - Isoquinolone - Isoquinoline - Pyridinone - Pyridine - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - 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.