(2-ALKENYL(C15-21))SUCCINIC ANHYDRIDE

Mainterm	(2-ALKENYL(C15-21))SUCCINIC ANHYDRIDE
CAS Reg.No.(or other ID)	68784-12-3
Regnum	176.170

From www.fda.gov

2D Structure
CID	53850222
IUPAC Name	3-(16-methylheptadec-1-enyl)oxolane-2,5-dione
InChI	InChI=1S/C22H38O3/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-18-21(23)25-22(20)24/h15,17,19-20H,3-14,16,18H2,1-2H3
InChI Key	GPFVWKXABQQNEM-UHFFFAOYSA-N
Canonical SMILES	CC(C)CCCCCCCCCCCCCC=CC1CC(=O)OC1=O
Molecular Formula	C22H38O3

From Pubchem

Property Name	Property Value
Molecular Weight	350.543
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	15
Complexity	398.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 M A 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 A A A A = =
Topological Polar Surface Area	43.4
Monoisotopic Mass	350.282
Exact Mass	350.282
XLogP3	None
XLogP3-AA	8.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9775
Human Intestinal Absorption	HIA+	0.9954
Caco-2 Permeability	Caco2+	0.6193
P-glycoprotein Substrate	Non-substrate	0.6253
P-glycoprotein Inhibitor	Non-inhibitor	0.7019
P-glycoprotein Inhibitor	Non-inhibitor	0.7565
Renal Organic Cation Transporter	Non-inhibitor	0.8590
Distribution
Subcellular localization	Mitochondria	0.6794
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7969
CYP450 2D6 Substrate	Non-substrate	0.8633
CYP450 3A4 Substrate	Non-substrate	0.5531
CYP450 1A2 Inhibitor	Non-inhibitor	0.7661
CYP450 2C9 Inhibitor	Non-inhibitor	0.8873
CYP450 2D6 Inhibitor	Non-inhibitor	0.9419
CYP450 2C19 Inhibitor	Non-inhibitor	0.8249
CYP450 3A4 Inhibitor	Non-inhibitor	0.9131
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9525
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8623
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9649
AMES Toxicity	Non AMES toxic	0.8847
Carcinogens	Non-carcinogens	0.8805
Fish Toxicity	High FHMT	0.9959
Tetrahymena Pyriformis Toxicity	High TPT	0.9985
Honey Bee Toxicity	High HBT	0.7287
Biodegradation	Not ready biodegradable	0.8397
Acute Oral Toxicity	III	0.7310
Carcinogenicity (Three-class)	Non-required	0.7148

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6722	LogS
Caco-2 Permeability	0.9345	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2261	LD50, mol/kg
Fish Toxicity	0.4537	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6796	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 Oxolanes Oxacyclic compounds Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Dicarboxylic acid or derivatives - Oxolane - 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.