1-Ethyl-4-methoxybenzene

Chemical name	1-Ethyl-4-methoxybenzene
CAS number	1515-95-3
Flavouring type	substances
FL No.	04.069
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	73690
IUPAC Name	1-ethyl-4-methoxybenzene
InChI	InChI=1S/C9H12O/c1-3-8-4-6-9(10-2)7-5-8/h4-7H,3H2,1-2H3
InChI Key	HDNRAPAFJLXKBV-UHFFFAOYSA-N
Canonical SMILES	CCC1=CC=C(C=C1)OC
Molecular Formula	C9H12O
Wikipedia	4-ethylanisole

From Pubchem

Property Name	Property Value
Molecular Weight	136.194
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Complexity	82.7
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	136.089
Exact Mass	136.089
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9429
Human Intestinal Absorption	HIA+	0.9973
Caco-2 Permeability	Caco2+	0.8971
P-glycoprotein Substrate	Non-substrate	0.6977
P-glycoprotein Inhibitor	Non-inhibitor	0.8846
P-glycoprotein Inhibitor	Non-inhibitor	0.9372
Renal Organic Cation Transporter	Non-inhibitor	0.8512
Distribution
Subcellular localization	Mitochondria	0.7608
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8264
CYP450 2D6 Substrate	Non-substrate	0.7710
CYP450 3A4 Substrate	Non-substrate	0.6342
CYP450 1A2 Inhibitor	Inhibitor	0.8509
CYP450 2C9 Inhibitor	Non-inhibitor	0.9253
CYP450 2D6 Inhibitor	Non-inhibitor	0.8876
CYP450 2C19 Inhibitor	Non-inhibitor	0.6313
CYP450 3A4 Inhibitor	Non-inhibitor	0.9659
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5785
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7984
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9151
AMES Toxicity	Non AMES toxic	0.9567
Carcinogens	Non-carcinogens	0.6649
Fish Toxicity	High FHMT	0.7804
Tetrahymena Pyriformis Toxicity	High TPT	0.9415
Honey Bee Toxicity	High HBT	0.8871
Biodegradation	Not ready biodegradable	0.5880
Acute Oral Toxicity	III	0.9166
Carcinogenicity (Three-class)	Non-required	0.5379

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8917	LogS
Caco-2 Permeability	1.5665	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7604	LD50, mol/kg
Fish Toxicity	1.6109	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2791	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.