1-OCTENYL SUCCINIC ANHYDRIDE

From www.fda.gov

2D Structure
CID	5362721
IUPAC Name	3-[(E)-oct-1-enyl]oxolane-2,5-dione
InChI	InChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h7-8,10H,2-6,9H2,1H3/b8-7+
InChI Key	FLISWPFVWWWNNP-BQYQJAHWSA-N
Canonical SMILES	CCCCCCC=CC1CC(=O)OC1=O
Molecular Formula	C12H18O3
Wikipedia	(1E)-1-octenylsuccinic anhydride

From Pubchem

Property Name	Property Value
Molecular Weight	210.273
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Complexity	256.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 A A A A A A A A A A A A A A A A A G g A A A A A A D Q C A g A A C 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 w A A I A A M D g A A I 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 A = =
Topological Polar Surface Area	43.4
Monoisotopic Mass	210.126
Exact Mass	210.126
XLogP3	None
XLogP3-AA	3.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9811
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6268
P-glycoprotein Substrate	Non-substrate	0.6179
P-glycoprotein Inhibitor	Non-inhibitor	0.7224
P-glycoprotein Inhibitor	Non-inhibitor	0.8729
Renal Organic Cation Transporter	Non-inhibitor	0.8683
Distribution
Subcellular localization	Mitochondria	0.4894
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7898
CYP450 2D6 Substrate	Non-substrate	0.8632
CYP450 3A4 Substrate	Non-substrate	0.6482
CYP450 1A2 Inhibitor	Non-inhibitor	0.6699
CYP450 2C9 Inhibitor	Non-inhibitor	0.8892
CYP450 2D6 Inhibitor	Non-inhibitor	0.9414
CYP450 2C19 Inhibitor	Non-inhibitor	0.7123
CYP450 3A4 Inhibitor	Non-inhibitor	0.8925
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9266
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7927
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9552
AMES Toxicity	Non AMES toxic	0.9228
Carcinogens	Non-carcinogens	0.8823
Fish Toxicity	High FHMT	0.9921
Tetrahymena Pyriformis Toxicity	High TPT	0.9984
Honey Bee Toxicity	High HBT	0.7108
Biodegradation	Not ready biodegradable	0.7807
Acute Oral Toxicity	III	0.8001
Carcinogenicity (Three-class)	Non-required	0.6818

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6143	LogS
Caco-2 Permeability	0.9098	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9880	LD50, mol/kg
Fish Toxicity	0.4542	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4917	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Dicarboxylic acids and derivatives
Alternative Parents	Hydrocarbon derivatives Lactones Organic oxides Carboxylic acid anhydrides Oxacyclic compounds Tetrahydrofurans Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Dicarboxylic acid or derivatives - Tetrahydrofuran - Carboxylic acid anhydride - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.