PIPERONAL PROPYLENEGLYCOL ACETAL

Mainterm	PIPERONAL PROPYLENEGLYCOL ACETAL
Doc Type	EAF
CAS Reg.No.(or other ID)	61683-99-6
Regnum

From www.fda.gov

2D Structure
CID	101144
IUPAC Name	5-(4-methyl-1,3-dioxolan-2-yl)-1,3-benzodioxole
InChI	InChI=1S/C11H12O4/c1-7-5-12-11(15-7)8-2-3-9-10(4-8)14-6-13-9/h2-4,7,11H,5-6H2,1H3
InChI Key	HXNSADTWQWLFCB-UHFFFAOYSA-N
Canonical SMILES	CC1COC(O1)C2=CC3=C(C=C2)OCO3
Molecular Formula	C11H12O4
Wikipedia	piperonal propyleneglycol acetal

From Pubchem

Property Name	Property Value
Molecular Weight	208.213
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Complexity	233.0
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 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 B S w 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 i K E M R q i M C I k w B E O q A f A 4 D w O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = =
Topological Polar Surface Area	36.9
Monoisotopic Mass	208.074
Exact Mass	208.074
XLogP3	None
XLogP3-AA	1.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.9036
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6293
P-glycoprotein Substrate	Non-substrate	0.6835
P-glycoprotein Inhibitor	Non-inhibitor	0.8699
P-glycoprotein Inhibitor	Non-inhibitor	0.9055
Renal Organic Cation Transporter	Non-inhibitor	0.8875
Distribution
Subcellular localization	Mitochondria	0.6726
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8551
CYP450 2D6 Substrate	Non-substrate	0.8516
CYP450 3A4 Substrate	Non-substrate	0.6206
CYP450 1A2 Inhibitor	Inhibitor	0.8796
CYP450 2C9 Inhibitor	Inhibitor	0.5496
CYP450 2D6 Inhibitor	Non-inhibitor	0.5647
CYP450 2C19 Inhibitor	Inhibitor	0.5953
CYP450 3A4 Inhibitor	Non-inhibitor	0.5246
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6869
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9680
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9505
AMES Toxicity	Non AMES toxic	0.7274
Carcinogens	Non-carcinogens	0.8378
Fish Toxicity	High FHMT	0.7654
Tetrahymena Pyriformis Toxicity	High TPT	0.8867
Honey Bee Toxicity	High HBT	0.6536
Biodegradation	Ready biodegradable	0.7216
Acute Oral Toxicity	III	0.8266
Carcinogenicity (Three-class)	Warning	0.5546

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9548	LogS
Caco-2 Permeability	1.1863	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8384	LD50, mol/kg
Fish Toxicity	1.4038	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2929	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 Oxacyclic compounds Hydrocarbon derivatives 1,3-dioxolanes
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzodioxole - Benzenoid - Meta-dioxolane - Oxacycle - 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.