2,9-bis(3,5-dimethylphenylanthra(2,1,9-def:6,5,10-d'e'f'diisoquinoline-1,3,8,10(2 H, 9H-tetrone (CI Pigment Red 149

Mainterm	2,9-bis(3,5-dimethylphenylanthra(2,1,9-def:6,5,10-d'e'f'diisoquinoline-1,3,8,10(2 H, 9H-tetrone (CI Pigment Red 149
CAS Reg.No.(or other ID)	4948-15-6
Regnum

From www.fda.gov

2D Structure
CID	62555
IUPAC Name
InChI	InChI=1S/C40H26N2O4/c1-19-13-20(2)16-23(15-19)41-37(43)29-9-5-25-27-7-11-31-36-32(40(46)42(39(31)45)24-17-21(3)14-22(4)18-24)12-8-28(34(27)36)26-6-10-30(38(41)44)35(29)33(25)26/h5-18H,1-4H3
InChI Key	FDXVHZCFTCIKDD-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=CC(=C1)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)C9=CC(=CC(=C9)C)C)C2=O)C
Molecular Formula	C40H26N2O4
Wikipedia	pigment red 149

From Pubchem

Property Name	Property Value
Molecular Weight	598.658
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Complexity	1130.0
CACTVS Substructure Key Fingerprint	A A A D c e B / 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 i B m A A y w M M A A A C I 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 A C Q A A Q A A C A A A S A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	74.8
Monoisotopic Mass	598.189
Exact Mass	598.189
XLogP3	None
XLogP3-AA	8.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	46
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+	0.9747
Human Intestinal Absorption	HIA+	0.9710
Caco-2 Permeability	Caco2+	0.6970
P-glycoprotein Substrate	Non-substrate	0.7269
P-glycoprotein Inhibitor	Non-inhibitor	0.5593
P-glycoprotein Inhibitor	Non-inhibitor	0.6058
Renal Organic Cation Transporter	Non-inhibitor	0.9247
Distribution
Subcellular localization	Mitochondria	0.6909
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7699
CYP450 2D6 Substrate	Non-substrate	0.8543
CYP450 3A4 Substrate	Substrate	0.6079
CYP450 1A2 Inhibitor	Non-inhibitor	0.8842
CYP450 2C9 Inhibitor	Non-inhibitor	0.5996
CYP450 2D6 Inhibitor	Non-inhibitor	0.9732
CYP450 2C19 Inhibitor	Non-inhibitor	0.7788
CYP450 3A4 Inhibitor	Non-inhibitor	0.7386
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7729
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9907
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7931
AMES Toxicity	Non AMES toxic	0.7879
Carcinogens	Non-carcinogens	0.8212
Fish Toxicity	High FHMT	0.7457
Tetrahymena Pyriformis Toxicity	High TPT	0.8714
Honey Bee Toxicity	Low HBT	0.8452
Biodegradation	Not ready biodegradable	0.9800
Acute Oral Toxicity	III	0.7157
Carcinogenicity (Three-class)	Non-required	0.4810

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8957	LogS
Caco-2 Permeability	1.4533	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2893	LD50, mol/kg
Fish Toxicity	0.9497	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7314	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 m-Xylenes Lactams Organic oxides Organooxygen compounds Heteroaromatic compounds Pyridinones Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Anthracene - Phenanthrene - Isoquinolone - Isoquinoline - M-xylene - Xylene - Pyridinone - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - 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.