PYROMELLITIC DIANHYDRIDE

From www.fda.gov

2D Structure
CID	6966
IUPAC Name	furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
InChI	InChI=1S/C10H2O6/c11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-2H
InChI Key	ANSXAPJVJOKRDJ-UHFFFAOYSA-N
Canonical SMILES	C1=C2C(=CC3=C1C(=O)OC3=O)C(=O)OC2=O
Molecular Formula	C10H2O6
Wikipedia	pyromellitic dianhydride

From Pubchem

Property Name	Property Value
Molecular Weight	218.12
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Complexity	349.0
CACTVS Substructure Key Fingerprint	A A A D c Q B w O A A A A A A A A A A A A A A A A A A A A S J A A A A w A A A A A A A A A E g B A A A A G g A A A A A A D A C A m A A w C I A A B A C I A i D S C A A C A A A k A A A A i A E A C M g I J j K A N B i C M Q A k w A E I q Y e L 7 v i O w A A C 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	86.7
Monoisotopic Mass	217.985
Exact Mass	217.985
XLogP3	None
XLogP3-AA	0.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.9793
Human Intestinal Absorption	HIA+	0.9843
Caco-2 Permeability	Caco2-	0.5690
P-glycoprotein Substrate	Non-substrate	0.7383
P-glycoprotein Inhibitor	Non-inhibitor	0.9423
P-glycoprotein Inhibitor	Non-inhibitor	0.9742
Renal Organic Cation Transporter	Non-inhibitor	0.9010
Distribution
Subcellular localization	Mitochondria	0.4915
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8302
CYP450 2D6 Substrate	Non-substrate	0.8927
CYP450 3A4 Substrate	Non-substrate	0.7846
CYP450 1A2 Inhibitor	Inhibitor	0.5239
CYP450 2C9 Inhibitor	Non-inhibitor	0.8171
CYP450 2D6 Inhibitor	Non-inhibitor	0.8192
CYP450 2C19 Inhibitor	Non-inhibitor	0.8118
CYP450 3A4 Inhibitor	Non-inhibitor	0.6819
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9545
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9311
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9891
AMES Toxicity	Non AMES toxic	0.8465
Carcinogens	Non-carcinogens	0.9353
Fish Toxicity	High FHMT	0.9498
Tetrahymena Pyriformis Toxicity	High TPT	0.9239
Honey Bee Toxicity	High HBT	0.7752
Biodegradation	Ready biodegradable	0.6410
Acute Oral Toxicity	III	0.7793
Carcinogenicity (Three-class)	Non-required	0.5084

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9499	LogS
Caco-2 Permeability	0.7054	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0180	LD50, mol/kg
Fish Toxicity	0.1650	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0363	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isobenzofurans
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Isobenzofurans
Alternative Parents	Furans Hydrocarbon derivatives Lactones Organic oxides Organooxygen compounds Heteroaromatic compounds Oxacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isobenzofuran - Benzenoid - Heteroaromatic compound - Furan - Lactone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.