TETRAHYDROPHTHALIC ANHYDRIDE

Mainterm	TETRAHYDROPHTHALIC ANHYDRIDE
CAS Reg.No.(or other ID)	85-43-8
Regnum	177.2800 177.2280

From www.fda.gov

2D Structure
CID	6810
IUPAC Name	3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
InChI	InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2
InChI Key	KMOUUZVZFBCRAM-UHFFFAOYSA-N
Canonical SMILES	C1C=CCC2C1C(=O)OC2=O
Molecular Formula	C8H8O3
Wikipedia	3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione

From Pubchem

Property Name	Property Value
Molecular Weight	152.149
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Complexity	218.0
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 S A A A A A g A A A A A A A A A E A A A A A A G g A A A A A A D Q C A g A A A C A A A B A C I A C D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A C A A A E g A A I A A O L A A A O g 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 A A A = =
Topological Polar Surface Area	43.4
Monoisotopic Mass	152.047
Exact Mass	152.047
XLogP3	None
XLogP3-AA	0.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9826
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5416
P-glycoprotein Substrate	Non-substrate	0.7341
P-glycoprotein Inhibitor	Non-inhibitor	0.9037
P-glycoprotein Inhibitor	Non-inhibitor	0.9571
Renal Organic Cation Transporter	Non-inhibitor	0.8989
Distribution
Subcellular localization	Mitochondria	0.3948
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8076
CYP450 2D6 Substrate	Non-substrate	0.8955
CYP450 3A4 Substrate	Non-substrate	0.7767
CYP450 1A2 Inhibitor	Non-inhibitor	0.7331
CYP450 2C9 Inhibitor	Non-inhibitor	0.9162
CYP450 2D6 Inhibitor	Non-inhibitor	0.9447
CYP450 2C19 Inhibitor	Non-inhibitor	0.8348
CYP450 3A4 Inhibitor	Non-inhibitor	0.9155
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9383
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9376
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9865
AMES Toxicity	Non AMES toxic	0.8760
Carcinogens	Non-carcinogens	0.9158
Fish Toxicity	High FHMT	0.9765
Tetrahymena Pyriformis Toxicity	High TPT	0.7052
Honey Bee Toxicity	High HBT	0.8465
Biodegradation	Not ready biodegradable	0.8587
Acute Oral Toxicity	III	0.7044
Carcinogenicity (Three-class)	Non-required	0.6182

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5879	LogS
Caco-2 Permeability	1.0464	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0921	LD50, mol/kg
Fish Toxicity	0.3845	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2561	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	Hydrocarbon derivatives Lactones Organic oxides Carboxylic acid anhydrides Oxacyclic compounds Tetrahydrofurans Carbonyl compounds
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Isobenzofuran - Dicarboxylic acid or derivatives - Tetrahydrofuran - Carboxylic acid anhydride - Lactone - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.