ESTRAGOLE

Relevant Data

ESTRAGOLE [show]

From www.fda.gov

2D Structure
CID	8815
IUPAC Name	1-methoxy-4-prop-2-enylbenzene
InChI	InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
InChI Key	ZFMSMUAANRJZFM-UHFFFAOYSA-N
Canonical SMILES	COC1=CC=C(C=C1)CC=C
Molecular Formula	C10H12O
Wikipedia	estragole

From Pubchem

Property Name	Property Value
Molecular Weight	148.205
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Complexity	112.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A S A m A I y B 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 C I g M J i K E M R q A M C A k w B E I q A e A w I A O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	9.2
Monoisotopic Mass	148.089
Exact Mass	148.089
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

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9383
Human Intestinal Absorption	HIA+	0.9939
Caco-2 Permeability	Caco2+	0.8687
P-glycoprotein Substrate	Non-substrate	0.6969
P-glycoprotein Inhibitor	Non-inhibitor	0.7875
P-glycoprotein Inhibitor	Non-inhibitor	0.8400
Renal Organic Cation Transporter	Non-inhibitor	0.7951
Distribution
Subcellular localization	Mitochondria	0.6894
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7775
CYP450 2D6 Substrate	Non-substrate	0.8286
CYP450 3A4 Substrate	Non-substrate	0.6472
CYP450 1A2 Inhibitor	Inhibitor	0.7799
CYP450 2C9 Inhibitor	Non-inhibitor	0.8920
CYP450 2D6 Inhibitor	Non-inhibitor	0.9020
CYP450 2C19 Inhibitor	Inhibitor	0.6017
CYP450 3A4 Inhibitor	Non-inhibitor	0.8309
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5649
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6501
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9566
AMES Toxicity	Non AMES toxic	0.9326
Carcinogens	Non-carcinogens	0.7557
Fish Toxicity	High FHMT	0.9796
Tetrahymena Pyriformis Toxicity	High TPT	0.9941
Honey Bee Toxicity	High HBT	0.8910
Biodegradation	Not ready biodegradable	0.7520
Acute Oral Toxicity	III	0.8718
Carcinogenicity (Three-class)	Non-required	0.5442

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-2.8578	LogS
Caco-2 Permeability	1.5572	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0497	LD50, mol/kg
Fish Toxicity	0.6888	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8101	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Anisoles
Intermediate Tree Nodes	Not available
Direct Parent	Anisoles
Alternative Parents	Alkyl aryl ethers Hydrocarbon derivatives Methoxybenzenes Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

From ClassyFire

Synonyms:	p-METHOXY-ALLYLBENZENE, METHYL CHAVICOL
Chemical Names:	4-METHOXY-1-(2-PROPENYL)BENZENE; p-ALLYLANISOLE
CAS number:	140-67-0
JECFA number:	1789
FEMA number:	2411
Evaluation year:	1981
ADI:	NO ADI ALLOCATED
Meeting:	25
Specs Code:	R,T (1982)
Report:	TRS 952-JECFA 69/16
Tox Monograph:	FAS 14-JECFA 23/34 (1979)
Specification:	WITHDRAWN(2008)