1,1'-((6-PHENYL-1,3,5-TRIAZINE-2,4-DIYL)DIIMINO)BIS-9,10-ANTHRACENEDIONE

Mainterm	1,1'-((6-PHENYL-1,3,5-TRIAZINE-2,4-DIYL)DIIMINO)BIS-9,10-ANTHRACENEDIONE
CAS Reg.No.(or other ID)	4118-16-5
Regnum	178.3297

From www.fda.gov

2D Structure
CID	77767
IUPAC Name	1-[[4-[(9,10-dioxoanthracen-1-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione
InChI	InChI=1S/C37H21N5O4/c43-31-21-12-4-6-14-23(21)33(45)29-25(31)16-8-18-27(29)38-36-40-35(20-10-2-1-3-11-20)41-37(42-36)39-28-19-9-17-26-30(28)34(46)24-15-7-5-13-22(24)32(26)44/h1-19H,(H2,38,39,40,41,42)
InChI Key	MVIFQPPFCHUSIH-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C2=NC(=NC(=N2)NC3=CC=CC4=C3C(=O)C5=CC=CC=C5C4=O)NC6=CC=CC7=C6C(=O)C8=CC=CC=C8C7=O
Molecular Formula	C37H21N5O4
Wikipedia	pigment yellow 147

From Pubchem

Property Name	Property Value
Molecular Weight	599.606
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Complexity	1110.0
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 Y M G D A A A A A A D B 1 A A A H g A Q A A A A D A y B m w A x 0 I b I E A C o A q Z y Z A C C g A k l A q A J i C E g Z N i I K L r A n Z G E I Y h o k A J I y e c d i M C O g A A A 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	131.0
Monoisotopic Mass	599.159
Exact Mass	599.159
XLogP3	None
XLogP3-AA	8.4
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+	0.8681
Human Intestinal Absorption	HIA+	0.9945
Caco-2 Permeability	Caco2-	0.5486
P-glycoprotein Substrate	Non-substrate	0.6452
P-glycoprotein Inhibitor	Non-inhibitor	0.7307
P-glycoprotein Inhibitor	Non-inhibitor	0.5150
Renal Organic Cation Transporter	Non-inhibitor	0.8891
Distribution
Subcellular localization	Mitochondria	0.7053
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8264
CYP450 2D6 Substrate	Non-substrate	0.8700
CYP450 3A4 Substrate	Non-substrate	0.7097
CYP450 1A2 Inhibitor	Inhibitor	0.5494
CYP450 2C9 Inhibitor	Non-inhibitor	0.7253
CYP450 2D6 Inhibitor	Non-inhibitor	0.9364
CYP450 2C19 Inhibitor	Non-inhibitor	0.6977
CYP450 3A4 Inhibitor	Non-inhibitor	0.6662
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8268
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9424
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8188
AMES Toxicity	Non AMES toxic	0.6590
Carcinogens	Non-carcinogens	0.9312
Fish Toxicity	Low FHMT	0.7042
Tetrahymena Pyriformis Toxicity	High TPT	0.8947
Honey Bee Toxicity	Low HBT	0.8154
Biodegradation	Not ready biodegradable	0.9483
Acute Oral Toxicity	III	0.5678
Carcinogenicity (Three-class)	Non-required	0.6578

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.9464	LogS
Caco-2 Permeability	0.9791	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2078	LD50, mol/kg
Fish Toxicity	1.4688	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6062	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Anthracenes
Subclass	Anthraquinones
Intermediate Tree Nodes	Not available
Direct Parent	Anthraquinones
Alternative Parents	Organopnictogen compounds 1,3,5-triazine-2,4-diamines Secondary amines Benzene and substituted derivatives Hydrocarbon derivatives Aryl ketones 1,3,5-triazines Organic oxides Heteroaromatic compounds Vinylogous amides Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	9,10-anthraquinone - Anthraquinone - 2,4-diamine-s-triazine - Aryl ketone - Amino-1,3,5-triazine - Aminotriazine - Monocyclic benzene moiety - Triazine - 1,3,5-triazine - Vinylogous amide - Heteroaromatic compound - Ketone - Organoheterocyclic compound - Secondary amine - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.