3-(4-Methoxyphenyl)propan-1-ol

Chemical name	3-(4-Methoxyphenyl)propan-1-ol
CAS number	5406-18-8
Flavouring type	substances
FL No.	02.173
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	79406
IUPAC Name	3-(4-methoxyphenyl)propan-1-ol
InChI	InChI=1S/C10H14O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7,11H,2-3,8H2,1H3
InChI Key	NIIDHUCLROLCBU-UHFFFAOYSA-N
Canonical SMILES	COC1=CC=C(C=C1)CCCO
Molecular Formula	C10H14O2

From Pubchem

Property Name	Property Value
Molecular Weight	166.22
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	106.0
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 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 C A A A D A S g m A I y B 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 C I g M N i K E M R q A c C A k w B E I q A e A w K 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	29.5
Monoisotopic Mass	166.099
Exact Mass	166.099
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.8393
Human Intestinal Absorption	HIA+	0.9941
Caco-2 Permeability	Caco2+	0.8156
P-glycoprotein Substrate	Non-substrate	0.6706
P-glycoprotein Inhibitor	Non-inhibitor	0.7870
P-glycoprotein Inhibitor	Non-inhibitor	0.8108
Renal Organic Cation Transporter	Non-inhibitor	0.7611
Distribution
Subcellular localization	Mitochondria	0.8631
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7706
CYP450 2D6 Substrate	Non-substrate	0.7366
CYP450 3A4 Substrate	Non-substrate	0.6166
CYP450 1A2 Inhibitor	Inhibitor	0.5240
CYP450 2C9 Inhibitor	Non-inhibitor	0.9674
CYP450 2D6 Inhibitor	Non-inhibitor	0.9541
CYP450 2C19 Inhibitor	Non-inhibitor	0.7214
CYP450 3A4 Inhibitor	Non-inhibitor	0.9411
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8864
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6544
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8856
AMES Toxicity	Non AMES toxic	0.9066
Carcinogens	Non-carcinogens	0.8844
Fish Toxicity	Low FHMT	0.8947
Tetrahymena Pyriformis Toxicity	High TPT	0.8140
Honey Bee Toxicity	High HBT	0.7756
Biodegradation	Ready biodegradable	0.9502
Acute Oral Toxicity	III	0.8336
Carcinogenicity (Three-class)	Non-required	0.6696

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5320	LogS
Caco-2 Permeability	1.4850	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9589	LD50, mol/kg
Fish Toxicity	2.5411	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.7235	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 Primary alcohols 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 - Primary alcohol - Organooxygen compound - Alcohol - 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.