Piperonyl alcohol

Chemical name	Piperonyl alcohol
CAS number	495-76-1
COE number	10306
Flavouring type	substances
FL No.	02.205
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	10322
IUPAC Name	1,3-benzodioxol-5-ylmethanol
InChI	InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2
InChI Key	BHUIUXNAPJIDOG-UHFFFAOYSA-N
Canonical SMILES	C1OC2=C(O1)C=C(C=C2)CO
Molecular Formula	C8H8O3
Wikipedia	piperonyl alcohol

From Pubchem

Property Name	Property Value
Molecular Weight	152.149
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	137.0
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 w A A A A A A A A A E g B A A A A G g A A C A A A D A S g m A M w D o A A B g 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 N i K E M R q g c C I k w B E O u 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	38.7
Monoisotopic Mass	152.047
Exact Mass	152.047
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9481
Human Intestinal Absorption	HIA+	0.9863
Caco-2 Permeability	Caco2+	0.5971
P-glycoprotein Substrate	Non-substrate	0.7485
P-glycoprotein Inhibitor	Non-inhibitor	0.9221
P-glycoprotein Inhibitor	Non-inhibitor	0.7660
Renal Organic Cation Transporter	Non-inhibitor	0.8325
Distribution
Subcellular localization	Mitochondria	0.6533
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8541
CYP450 2D6 Substrate	Non-substrate	0.8614
CYP450 3A4 Substrate	Non-substrate	0.7911
CYP450 1A2 Inhibitor	Inhibitor	0.8611
CYP450 2C9 Inhibitor	Non-inhibitor	0.7787
CYP450 2D6 Inhibitor	Non-inhibitor	0.5756
CYP450 2C19 Inhibitor	Non-inhibitor	0.6147
CYP450 3A4 Inhibitor	Non-inhibitor	0.7902
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5683
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9328
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9425
AMES Toxicity	Non AMES toxic	0.9147
Carcinogens	Non-carcinogens	0.8450
Fish Toxicity	Low FHMT	0.6468
Tetrahymena Pyriformis Toxicity	Low TPT	0.5132
Honey Bee Toxicity	High HBT	0.7037
Biodegradation	Ready biodegradable	0.7616
Acute Oral Toxicity	III	0.7603
Carcinogenicity (Three-class)	Warning	0.4315

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6285	LogS
Caco-2 Permeability	1.1460	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0642	LD50, mol/kg
Fish Toxicity	2.1730	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1033	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 Primary alcohols Hydrocarbon derivatives Aromatic alcohols
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzodioxole - Benzenoid - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - 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.