12H-Phthaloperin-12-one, 8,9,10, 11-tetrachloro-

Mainterm	12H-Phthaloperin-12-one, 8,9,10, 11-tetrachloro-
CAS Reg.No.(or other ID)	20749-68-2
Regnum

From www.fda.gov

2D Structure
CID	88680
IUPAC Name
InChI	InChI=1S/C18H6Cl4N2O/c19-13-11-12(14(20)16(22)15(13)21)18(25)24-9-6-2-4-7-3-1-5-8(10(7)9)23-17(11)24/h1-6H
InChI Key	UBZVRROHBDDCQY-UHFFFAOYSA-N
Canonical SMILES	C1=CC2=C3C(=C1)N=C4C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)N4C3=CC=C2
Molecular Formula	C18H6Cl4N2O
Wikipedia	solvent red 135

From Pubchem

Property Name	Property Value
Molecular Weight	408.059
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	628.0
CACTVS Substructure Key Fingerprint	A A A D c Y B 7 I A A H A A A A A A A A A A A A A A A A A W A A A A A w Y M E A A A A A A F j B V A A A H g I A A A A A D A q B m C A x w M M A A A C o A i d y d A C C A A E l B g A J i k E g Z t g I I D L B 3 9 G E I Q h g h A D I z Q c c i I C O h A A Q Y A C T A A Q I A C D A A S Y A C A A A A A A A A A = =
Topological Polar Surface Area	32.7
Monoisotopic Mass	405.923
Exact Mass	407.92
XLogP3	None
XLogP3-AA	5.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
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+	0.9822
Human Intestinal Absorption	HIA+	0.9956
Caco-2 Permeability	Caco2+	0.6618
P-glycoprotein Substrate	Non-substrate	0.8359
P-glycoprotein Inhibitor	Non-inhibitor	0.6891
P-glycoprotein Inhibitor	Non-inhibitor	0.6734
Renal Organic Cation Transporter	Non-inhibitor	0.6624
Distribution
Subcellular localization	Mitochondria	0.6377
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7510
CYP450 2D6 Substrate	Non-substrate	0.8321
CYP450 3A4 Substrate	Substrate	0.5598
CYP450 1A2 Inhibitor	Inhibitor	0.8067
CYP450 2C9 Inhibitor	Non-inhibitor	0.9006
CYP450 2D6 Inhibitor	Non-inhibitor	0.7899
CYP450 2C19 Inhibitor	Inhibitor	0.5097
CYP450 3A4 Inhibitor	Non-inhibitor	0.7743
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6541
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9824
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8202
AMES Toxicity	Non AMES toxic	0.5393
Carcinogens	Non-carcinogens	0.9318
Fish Toxicity	High FHMT	0.5813
Tetrahymena Pyriformis Toxicity	High TPT	0.8816
Honey Bee Toxicity	Low HBT	0.8605
Biodegradation	Not ready biodegradable	0.9962
Acute Oral Toxicity	II	0.4691
Carcinogenicity (Three-class)	Non-required	0.5704

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3811	LogS
Caco-2 Permeability	1.3633	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5519	LD50, mol/kg
Fish Toxicity	1.4304	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8039	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazanaphthalenes
Subclass	Benzodiazines
Intermediate Tree Nodes	Quinazolines
Direct Parent	Perimidines
Alternative Parents	Organopnictogen compounds Organochlorides Vinylogous halides Organonitrogen compounds Isoindolones Hydrocarbon derivatives Lactams Aryl chlorides Organic oxides Organooxygen compounds Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Naphthalenes Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Perimidine - Isoindolone - Naphthalene - Isoindole or derivatives - Aryl chloride - Aryl halide - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous halide - Lactam - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as perimidines. These are organic compounds containing a benzene ring fused to a quinazoline ring system. They are analogues of phenalenes where two carbon atoms in exactly one ring are replaced by nitrogen atoms to form a pyrimidine.