2-Vinylnaphthalene

Details

• Internal ID: 03aecad5-f0b8-4905-819b-020bddfb1ac9
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 2-ethenylnaphthalene
• InChI: InChI=1S/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H2
• InChI Key: KXYAVSFOJVUIHT-UHFFFAOYSA-N
• Popularity: 234 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀
• Molecular Weight: 154.21 g/mol
• Exact Mass: 154.078250319 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 827-54-3
• 2-ethenylnaphthalene
• Naphthalene, 2-ethenyl-
• MFCD00004125
• 28406-56-6
• beta-Vinylnaphthalene
• .beta.-Vinylnaphthalene
• HZD8LI91N1
• 2-Vinyl-naphthalene
• (2-Naphthyl)ethene
• EINECS 212-573-6
• 2-EthenyInaphthalene
• 2-Vinylnaphthalene, 95%
• UNII-HZD8LI91N1
• (2-NAPHTHYL)ETHYLENE
• VINYLNAPHTHALENE, 2-
• SCHEMBL110160
• SCHEMBL123181
• SCHEMBL294356
• NAPHTHALENE, 2-VINYL-
• orb2939840
• SCHEMBL1610748
• SCHEMBL6872353
• SCHEMBL7790730
• SCHEMBL7790790
• SCHEMBL7793747
• (NAPHTHALEN-2-YL)ETHENE
• SCHEMBL16289240
• SCHEMBL29357489
• CHEBI:51325
• DTXSID70862435
• NSC177870
• AKOS009156880
• AC-1228
• CS-W016269
• FV67747
• HY-W015553
• MSK165786-100M
• NSC-177870
• 2-Vinylnaphthalene, optical grade, 98%
• AS-56966
• SY106378
• DB-038188
• DS-002639
• NS00042029
• F10485
• EN300-1243729
• F500168
• 2-Ethenylnaphthalene Solution in Methanol, 100ug/mL
• Q27122545
• InChI=1/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.9532	95.32%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.7332	73.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9537	95.37%
OATP1B3 inhibitior	+	0.9613	96.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7668	76.68%
P-glycoprotein inhibitior	-	0.9790	97.90%
P-glycoprotein substrate	-	0.9927	99.27%
CYP3A4 substrate	-	0.7436	74.36%
CYP2C9 substrate	-	0.8273	82.73%
CYP2D6 substrate	-	0.6697	66.97%
CYP3A4 inhibition	-	0.8205	82.05%
CYP2C9 inhibition	-	0.8366	83.66%
CYP2C19 inhibition	-	0.6081	60.81%
CYP2D6 inhibition	-	0.9053	90.53%
CYP1A2 inhibition	+	0.7077	70.77%
CYP2C8 inhibition	-	0.8058	80.58%
CYP inhibitory promiscuity	+	0.6677	66.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Warning	0.4641	46.41%
Eye corrosion	+	0.6642	66.42%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.8227	82.27%
Skin corrosion	-	0.8124	81.24%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6363	63.63%
Micronuclear	-	0.6842	68.42%
Hepatotoxicity	+	0.8399	83.99%
skin sensitisation	+	0.9513	95.13%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.4874	48.74%
Acute Oral Toxicity (c)	III	0.7296	72.96%
Estrogen receptor binding	+	0.6746	67.46%
Androgen receptor binding	+	0.6895	68.95%
Thyroid receptor binding	-	0.5910	59.10%
Glucocorticoid receptor binding	-	0.8158	81.58%
Aromatase binding	-	0.5539	55.39%
PPAR gamma	-	0.4853	48.53%
Honey bee toxicity	-	0.8147	81.47%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9960	99.60%

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	94.65%	91.11%
CHEMBL240	Q12809	HERG	93.75%	89.76%
CHEMBL3959	P16083	Quinone reductase 2	88.69%	89.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.62%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.73%	93.81%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.39%	86.33%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	83.97%	81.29%
CHEMBL4531	P17931	Galectin-3	82.91%	96.90%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	82.87%	88.00%
CHEMBL3401	O75469	Pregnane X receptor	81.90%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.27%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.99%	91.49%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.49%	94.62%
CHEMBL2039	P27338	Monoamine oxidase B	80.18%	92.51%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.11%	96.00%

Plants that contains it

• Humulus lupulus

Cross-Links

• PubChem: 13230
• NPASS: NPC119939