Phenylethyl Alcohol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	e24ffed9-9d91-4805-afd1-89b6e467d699
Taxonomy	Benzenoids > Benzene and substituted derivatives
IUPAC Name	2-phenylethanol
SMILES (Canonical)	C1=CC=C(C=C1)CCO
SMILES (Isomeric)	C1=CC=C(C=C1)CCO
InChI	InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChI Key	WRMNZCZEMHIOCP-UHFFFAOYSA-N
Popularity	8,140 references in papers

Physical and Chemical Properties

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Molecular Formula	C₈H₁₀O
Molecular Weight	122.16 g/mol
Exact Mass	122.073164938 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	1.40
Atomic LogP (AlogP)	1.22
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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Phenethyl alcohol

60-12-8

Phenylethyl alcohol

Benzeneethanol

Phenylethanol

Phenethanol

2-Phenylethyl alcohol

beta-Phenylethanol

Benzylcarbinol

2-Hydroxyethylbenzene

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.9721	97.21%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4643	46.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9136	91.36%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9084	90.84%
P-glycoprotein inhibitior	-	0.9871	98.71%
P-glycoprotein substrate	-	0.9655	96.55%
CYP3A4 substrate	-	0.8023	80.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4002	40.02%
CYP3A4 inhibition	-	0.9268	92.68%
CYP2C9 inhibition	-	0.9171	91.71%
CYP2C19 inhibition	-	0.8448	84.48%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.6210	62.10%
CYP2C8 inhibition	-	0.7708	77.08%
CYP inhibitory promiscuity	-	0.8690	86.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6888	68.88%
Eye corrosion	+	0.8895	88.95%
Eye irritation	+	0.9965	99.65%
Skin irritation	+	0.9323	93.23%
Skin corrosion	-	0.6309	63.09%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7482	74.82%
Micronuclear	-	0.9341	93.41%
Hepatotoxicity	-	0.5319	53.19%
skin sensitisation	+	0.7484	74.84%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.8608	86.08%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.6111	61.11%
Acute Oral Toxicity (c)	III	0.8389	83.89%
Estrogen receptor binding	-	0.8906	89.06%
Androgen receptor binding	-	0.8057	80.57%
Thyroid receptor binding	-	0.8595	85.95%
Glucocorticoid receptor binding	-	0.8846	88.46%
Aromatase binding	-	0.8393	83.93%
PPAR gamma	-	0.7953	79.53%
Honey bee toxicity	-	0.9596	95.96%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.8737	87.37%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.51%	94.62%
CHEMBL2581	P07339	Cathepsin D	88.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.12%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.42%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.38%	91.11%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.29%	96.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.14%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.49%	93.81%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Acacia aulacocarpa

Achillea abrotanoides