2-Ethenylphenol

Details

• Internal ID: 0db3970f-a2b7-456f-ae4f-8a59812cf1d0
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 2-ethenylphenol
• SMILES (Canonical): C=CC1=CC=CC=C1O
• SMILES (Isomeric): C=CC1=CC=CC=C1O
• InChI: InChI=1S/C8H8O/c1-2-7-5-3-4-6-8(7)9/h2-6,9H,1H2
• InChI Key: JESXATFQYMPTNL-UHFFFAOYSA-N
• Popularity: 308 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈O
• Molecular Weight: 120.15 g/mol
• Exact Mass: 120.057514874 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 2-vinylphenol
• Vinylphenol
• 695-84-1
• Phenol, 2-ethenyl-
• 2-HYDROXYSTYRENE
• Phenol, ethenyl-
• 31257-96-2
• I4M2EJN11W
• o-Vinylphenol
• o-Hydroxystyrene
• UNII-I4M2EJN11W
• 2-vinyl-phenol
• 2-ethenyl phenol
• 2-ethenyl-phenol
• 2-hydroxy styrene
• EINECS 250-539-2
• SCHEMBL20076
• DTXSID50873443
• AKOS015995591
• CS-0136689
• FT-0675825
• EN300-50361
• E91838
• Q27280437

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.9581	95.81%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7113	71.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9455	94.55%
OATP1B3 inhibitior	+	0.9716	97.16%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9602	96.02%
P-glycoprotein inhibitior	-	0.9864	98.64%
P-glycoprotein substrate	-	0.9927	99.27%
CYP3A4 substrate	-	0.7761	77.61%
CYP2C9 substrate	+	0.5205	52.05%
CYP2D6 substrate	-	0.6820	68.20%
CYP3A4 inhibition	-	0.8890	88.90%
CYP2C9 inhibition	-	0.8679	86.79%
CYP2C19 inhibition	-	0.5819	58.19%
CYP2D6 inhibition	-	0.9412	94.12%
CYP1A2 inhibition	+	0.5843	58.43%
CYP2C8 inhibition	-	0.8770	87.70%
CYP inhibitory promiscuity	-	0.5737	57.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6457	64.57%
Carcinogenicity (trinary)	Non-required	0.6511	65.11%
Eye corrosion	+	0.9871	98.71%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9229	92.29%
Skin corrosion	+	0.9039	90.39%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8789	87.89%
Micronuclear	-	0.7152	71.52%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	+	0.9891	98.91%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.8392	83.92%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.6402	64.02%
Acute Oral Toxicity (c)	II	0.6415	64.15%
Estrogen receptor binding	-	0.7021	70.21%
Androgen receptor binding	-	0.8083	80.83%
Thyroid receptor binding	-	0.8035	80.35%
Glucocorticoid receptor binding	-	0.9049	90.49%
Aromatase binding	-	0.8296	82.96%
PPAR gamma	-	0.7539	75.39%
Honey bee toxicity	-	0.9215	92.15%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9702	97.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.99%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.73%	83.57%
CHEMBL2581	P07339	Cathepsin D	86.67%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.58%	94.62%

Plants that contains it

• Cinnamomum verum

Cross-Links

• PubChem: 135442
• LOTUS: LTS0235059
• wikiData: Q27280437