1,4,4A,9A-TETRAHYDRO-9,10-ANTHRACENEDIONE

Mainterm	1,4,4A,9A-TETRAHYDRO-9,10-ANTHRACENEDIONE
CAS Reg.No.(or other ID)	56136-14-2
Regnum	176.170

From www.fda.gov

2D Structure
CID	92021
IUPAC Name	1,4,4a,9a-tetrahydroanthracene-9,10-dione
InChI	InChI=1S/C14H12O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,11-12H,7-8H2
InChI Key	XPCZSIPRUSOJFO-UHFFFAOYSA-N
Canonical SMILES	C1C=CCC2C1C(=O)C3=CC=CC=C3C2=O
Molecular Formula	C14H12O2

From Pubchem

Property Name	Property Value
Molecular Weight	212.248
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	322.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 w Y I A A A A A A A A D B A A A A G g A A A A A A D Q S A m A A w A I A A A A C I A q B S A A A C A A A k A A A I i A E A A M g I I D K A F R C A I Q A g g A A I i Y c J i M C O g A A A 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	34.1
Monoisotopic Mass	212.084
Exact Mass	212.084
XLogP3	None
XLogP3-AA	2.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9596
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8346
P-glycoprotein Substrate	Non-substrate	0.6006
P-glycoprotein Inhibitor	Non-inhibitor	0.6462
P-glycoprotein Inhibitor	Non-inhibitor	0.8199
Renal Organic Cation Transporter	Non-inhibitor	0.8277
Distribution
Subcellular localization	Mitochondria	0.6341
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7688
CYP450 2D6 Substrate	Non-substrate	0.9053
CYP450 3A4 Substrate	Non-substrate	0.6895
CYP450 1A2 Inhibitor	Inhibitor	0.9068
CYP450 2C9 Inhibitor	Inhibitor	0.8063
CYP450 2D6 Inhibitor	Non-inhibitor	0.5331
CYP450 2C19 Inhibitor	Inhibitor	0.7496
CYP450 3A4 Inhibitor	Non-inhibitor	0.7473
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5553
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8655
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8821
AMES Toxicity	AMES toxic	0.9204
Carcinogens	Non-carcinogens	0.9216
Fish Toxicity	High FHMT	0.9579
Tetrahymena Pyriformis Toxicity	High TPT	0.9968
Honey Bee Toxicity	High HBT	0.7551
Biodegradation	Not ready biodegradable	0.8851
Acute Oral Toxicity	II	0.5993
Carcinogenicity (Three-class)	Non-required	0.5631

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.2849	LogS
Caco-2 Permeability	1.8763	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6577	LD50, mol/kg
Fish Toxicity	0.0148	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.9325	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Anthracenes
Subclass	Anthraquinones
Intermediate Tree Nodes	Not available
Direct Parent	Anthraquinones
Alternative Parents	Organic oxides Aryl alkyl ketones Hydrocarbon derivatives Tetralins Quinones
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Anthraquinone - 9,10-anthraquinone - Tetralin - Aryl alkyl ketone - Aryl ketone - Quinone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic 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.