Quino(2,3-bacridine-7, 14-dione,4,11-dichloro-5,12-dihydro-

Mainterm	Quino(2,3-bacridine-7, 14-dione,4,11-dichloro-5,12-dihydro-
CAS Reg.No.(or other ID)	3089-16-5
Regnum

From www.fda.gov

2D Structure
CID	76529
IUPAC Name	4,11-dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
InChI	InChI=1S/C20H10Cl2N2O2/c21-13-5-1-3-9-17(13)23-15-8-12-16(7-11(15)19(9)25)24-18-10(20(12)26)4-2-6-14(18)22/h1-8H,(H,23,25)(H,24,26)
InChI Key	BFEJTCHFLJECJN-UHFFFAOYSA-N
Canonical SMILES	C1=CC2=C(C(=C1)Cl)NC3=CC4=C(C=C3C2=O)NC5=C(C4=O)C=CC=C5Cl
Molecular Formula	C20H10Cl2N2O2
Wikipedia	4,11-dichloroquinacridone

From Pubchem

Property Name	Property Value
Molecular Weight	381.212
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Complexity	563.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 M A A G 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 I Q A A A A D A 6 B m C A w w I L A A A C I A q R S Q A C C A A A l B w A I i A E A Z s g I I H r B l 5 H E I Y h g k A D I y c c c i M C O Q A C A Y A A C A B C A A Q D A A A Q A I A A A A A A A A A = =
Topological Polar Surface Area	58.2
Monoisotopic Mass	380.012
Exact Mass	380.012
XLogP3	None
XLogP3-AA	5.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
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+	0.9530
Human Intestinal Absorption	HIA+	0.9930
Caco-2 Permeability	Caco2+	0.5000
P-glycoprotein Substrate	Non-substrate	0.6514
P-glycoprotein Inhibitor	Non-inhibitor	0.8795
P-glycoprotein Inhibitor	Non-inhibitor	0.8797
Renal Organic Cation Transporter	Non-inhibitor	0.8066
Distribution
Subcellular localization	Mitochondria	0.6719
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8591
CYP450 2D6 Substrate	Non-substrate	0.8042
CYP450 3A4 Substrate	Non-substrate	0.6568
CYP450 1A2 Inhibitor	Inhibitor	0.5671
CYP450 2C9 Inhibitor	Non-inhibitor	0.9162
CYP450 2D6 Inhibitor	Non-inhibitor	0.8631
CYP450 2C19 Inhibitor	Non-inhibitor	0.9111
CYP450 3A4 Inhibitor	Non-inhibitor	0.8124
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6349
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8885
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8419
AMES Toxicity	Non AMES toxic	0.6964
Carcinogens	Non-carcinogens	0.9394
Fish Toxicity	High FHMT	0.8481
Tetrahymena Pyriformis Toxicity	High TPT	0.9837
Honey Bee Toxicity	Low HBT	0.6630
Biodegradation	Not ready biodegradable	0.9947
Acute Oral Toxicity	IV	0.5159
Carcinogenicity (Three-class)	Non-required	0.6296

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.3597	LogS
Caco-2 Permeability	1.2666	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9359	LD50, mol/kg
Fish Toxicity	1.4571	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1411	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 Organochlorides Organonitrogen compounds Hydroquinolones Hydrocarbon derivatives Hydroquinolines Aryl chlorides Chloroquinolines Organic oxides Organooxygen compounds Benzenoids Acridones Vinylogous amides Pyridines and derivatives Azacyclic compounds Heteroaromatic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Pyridoacridine - Acridone - Dihydroquinolone - Chloroquinoline - Haloquinoline - Dihydroquinoline - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - 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.