2-Phenylpent-2-enal

Chemical name	2-Phenylpent-2-enal
CAS number	3491-63-2
Flavouring type	substances
FL No.	05.175
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	3083805
IUPAC Name	2-phenylpent-2-enal
InChI	InChI=1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h3-9H,2H2,1H3
InChI Key	YPAJRUMMODCONM-UHFFFAOYSA-N
Canonical SMILES	CCC=C(C=O)C1=CC=CC=C1
Molecular Formula	C11H12O

From Pubchem

Property Name	Property Value
Molecular Weight	160.216
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Complexity	164.0
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 C g m A I y A I A A A A C I A i h S g A A C A A A g A A A I i A E A A M g I I D K A F R C A I A A g g A A I i Y c I i I C O 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 A A A A = =
Topological Polar Surface Area	17.1
Monoisotopic Mass	160.089
Exact Mass	160.089
XLogP3	None
XLogP3-AA	2.6
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	1
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9135
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8747
P-glycoprotein Substrate	Non-substrate	0.6235
P-glycoprotein Inhibitor	Non-inhibitor	0.8461
P-glycoprotein Inhibitor	Non-inhibitor	0.9534
Renal Organic Cation Transporter	Non-inhibitor	0.8703
Distribution
Subcellular localization	Mitochondria	0.4629
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8143
CYP450 2D6 Substrate	Non-substrate	0.9397
CYP450 3A4 Substrate	Non-substrate	0.7407
CYP450 1A2 Inhibitor	Non-inhibitor	0.5317
CYP450 2C9 Inhibitor	Non-inhibitor	0.8320
CYP450 2D6 Inhibitor	Non-inhibitor	0.9159
CYP450 2C19 Inhibitor	Non-inhibitor	0.8062
CYP450 3A4 Inhibitor	Non-inhibitor	0.9325
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6792
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8250
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9654
AMES Toxicity	Non AMES toxic	0.8591
Carcinogens	Carcinogens	0.5242
Fish Toxicity	High FHMT	0.9019
Tetrahymena Pyriformis Toxicity	High TPT	0.9999
Honey Bee Toxicity	High HBT	0.8091
Biodegradation	Ready biodegradable	0.6453
Acute Oral Toxicity	III	0.9302
Carcinogenicity (Three-class)	Non-required	0.6191

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.2607	LogS
Caco-2 Permeability	1.9787	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7215	LD50, mol/kg
Fish Toxicity	0.0951	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8310	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylacetaldehydes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylacetaldehydes
Alternative Parents	Aldehydes Enals Styrenes Hydrocarbon derivatives Organic oxides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylacetaldehyde - Styrene - Enal - Alpha,beta-unsaturated aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.