PARSLEY, OLEORESIN (PETROSELINUM SPP.)

Mainterm	PARSLEY, OLEORESIN (PETROSELINUM SPP.)
Doc Type	ASP
CAS Reg.No.(or other ID)	8025-95-4
Regnum	182.20

From www.fda.gov

2D Structure
CID	10231
IUPAC Name	4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole
InChI	InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3
InChI Key	LIKYNOPXHGPMIH-UHFFFAOYSA-N
Canonical SMILES	COC1=C(C2=C(C=C1CC=C)OCO2)OC
Molecular Formula	C12H14O4
Wikipedia	dillapiole

From Pubchem

Property Name	Property Value
Molecular Weight	222.24
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	243.0
CACTVS Substructure Key Fingerprint	A A A D c c B w O 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 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 S A m A M y D o A A B A C A A i B C A A A C C A A g I A A I i A A G i I g d J y K E M R q g M C I l w B U O q A f A 4 L w O I Q A B C A A I Q A B C A A I Q A B C A A A A A A A A A A A = =
Topological Polar Surface Area	36.9
Monoisotopic Mass	222.089
Exact Mass	222.089
XLogP3	None
XLogP3-AA	2.7
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+	0.9399
Human Intestinal Absorption	HIA+	0.9702
Caco-2 Permeability	Caco2+	0.7455
P-glycoprotein Substrate	Non-substrate	0.6317
P-glycoprotein Inhibitor	Inhibitor	0.6055
P-glycoprotein Inhibitor	Inhibitor	0.6282
Renal Organic Cation Transporter	Non-inhibitor	0.8167
Distribution
Subcellular localization	Mitochondria	0.5843
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8793
CYP450 2D6 Substrate	Non-substrate	0.8489
CYP450 3A4 Substrate	Non-substrate	0.5000
CYP450 1A2 Inhibitor	Inhibitor	0.6240
CYP450 2C9 Inhibitor	Inhibitor	0.5550
CYP450 2D6 Inhibitor	Inhibitor	0.5319
CYP450 2C19 Inhibitor	Inhibitor	0.8077
CYP450 3A4 Inhibitor	Inhibitor	0.8929
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9311
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9253
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9460
AMES Toxicity	Non AMES toxic	0.7846
Carcinogens	Non-carcinogens	0.9195
Fish Toxicity	High FHMT	0.9467
Tetrahymena Pyriformis Toxicity	High TPT	0.9700
Honey Bee Toxicity	High HBT	0.8302
Biodegradation	Not ready biodegradable	0.5954
Acute Oral Toxicity	III	0.6189
Carcinogenicity (Three-class)	Non-required	0.4321

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9883	LogS
Caco-2 Permeability	1.1257	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4136	LD50, mol/kg
Fish Toxicity	0.1389	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3177	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzodioxoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzodioxoles
Alternative Parents	Acetals Alkyl aryl ethers Oxacyclic compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzodioxole - Anisole - Alkyl aryl ether - Benzenoid - Oxacycle - Ether - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.