QUINACRIDONE RED (C.I. PIGMENT VIOLET 19, C.I. NO. 73900)

Mainterm	QUINACRIDONE RED (C.I. PIGMENT VIOLET 19, C.I. NO. 73900)
CAS Reg.No.(or other ID)	1047-16-1
Regnum	175.300 178.3297

From www.fda.gov

2D Structure
CID	13976
IUPAC Name	5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
InChI	InChI=1S/C20H12N2O2/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24/h1-10H,(H,21,23)(H,22,24)
InChI Key	NRCMAYZCPIVABH-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C(=O)C3=CC4=C(C=C3N2)C(=O)C5=CC=CC=C5N4
Molecular Formula	C20H12N2O2
Wikipedia	cinquasia red

From Pubchem

Property Name	Property Value
Molecular Weight	312.328
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Complexity	500.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 M 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 E C A A A A A A C x U A A A H g A Q A A A A D A y B m A A w w I L A A A C I A q R S Q A C C A A A l A g A I i A E A Z M g I I H r A l Z G E I Y h g k A D I y c c c i M C O Q A C A Q A A C A A C A A Q C A A A Q A A A A A A A A A A A = =
Topological Polar Surface Area	58.2
Monoisotopic Mass	312.09
Exact Mass	312.09
XLogP3	None
XLogP3-AA	4.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
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+	0.9591
Human Intestinal Absorption	HIA+	0.9922
Caco-2 Permeability	Caco2-	0.5667
P-glycoprotein Substrate	Non-substrate	0.6390
P-glycoprotein Inhibitor	Non-inhibitor	0.8608
P-glycoprotein Inhibitor	Non-inhibitor	0.8809
Renal Organic Cation Transporter	Non-inhibitor	0.8143
Distribution
Subcellular localization	Mitochondria	0.8300
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8531
CYP450 2D6 Substrate	Non-substrate	0.7761
CYP450 3A4 Substrate	Non-substrate	0.7334
CYP450 1A2 Inhibitor	Inhibitor	0.6239
CYP450 2C9 Inhibitor	Non-inhibitor	0.8906
CYP450 2D6 Inhibitor	Non-inhibitor	0.8742
CYP450 2C19 Inhibitor	Non-inhibitor	0.9385
CYP450 3A4 Inhibitor	Non-inhibitor	0.8097
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7621
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9171
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8373
AMES Toxicity	Non AMES toxic	0.6528
Carcinogens	Non-carcinogens	0.9590
Fish Toxicity	High FHMT	0.6248
Tetrahymena Pyriformis Toxicity	High TPT	0.8661
Honey Bee Toxicity	Low HBT	0.6211
Biodegradation	Not ready biodegradable	0.9446
Acute Oral Toxicity	III	0.5720
Carcinogenicity (Three-class)	Non-required	0.6167

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.7799	LogS
Caco-2 Permeability	1.2403	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1035	LD50, mol/kg
Fish Toxicity	1.9243	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6690	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives
Subclass	Benzoquinolines
Intermediate Tree Nodes	Acridines
Direct Parent	Pyridoacridines
Alternative Parents	Organopnictogen compounds Organonitrogen compounds Hydroquinolones Hydrocarbon derivatives Hydroquinolines Organic oxides Organooxygen compounds Benzenoids Acridones Vinylogous amides Pyridines and derivatives Azacyclic compounds Heteroaromatic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Pyridoacridine - Acridone - Dihydroquinolone - Dihydroquinoline - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as pyridoacridines. These are compounds containing a pyridoacridine ring system, which consists of a pyridine fused to an acridine.