1,2-Bis(ethenyl)benzene;1,3-bis(ethenyl)benzene;1,4-bis(ethenyl)benzene

Details

• Internal ID: ca6e41c6-f0fc-47b6-ae90-aac8b2f84c6c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 1,2-bis(ethenyl)benzene;1,3-bis(ethenyl)benzene;1,4-bis(ethenyl)benzene
• SMILES (Canonical): C=CC1=CC=C(C=C1)C=C.C=CC1=CC(=CC=C1)C=C.C=CC1=CC=CC=C1C=C
• SMILES (Isomeric): C=CC1=CC=C(C=C1)C=C.C=CC1=CC(=CC=C1)C=C.C=CC1=CC=CC=C1C=C
• InChI: InChI=1S/3C10H10/c1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-5-7-10(4-2)8-9;1-3-9-7-5-6-8-10(9)4-2/h3*3-8H,1-2H2
• InChI Key: FXZBQHAIFASFEA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₀
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.234750957 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 8.92
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 1,2-bis(ethenyl)benzene;1,3-bis(ethenyl)benzene;1,4-bis(ethenyl)benzene
• LS-759

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.9432	94.32%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4219	42.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9369	93.69%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7823	78.23%
P-glycoprotein inhibitior	-	0.9553	95.53%
P-glycoprotein substrate	-	0.9605	96.05%
CYP3A4 substrate	-	0.7037	70.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7136	71.36%
CYP3A4 inhibition	-	0.8784	87.84%
CYP2C9 inhibition	-	0.5378	53.78%
CYP2C19 inhibition	+	0.7388	73.88%
CYP2D6 inhibition	-	0.9032	90.32%
CYP1A2 inhibition	+	0.7497	74.97%
CYP2C8 inhibition	-	0.7696	76.96%
CYP inhibitory promiscuity	+	0.8577	85.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.5017	50.17%
Eye corrosion	+	0.5151	51.51%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.8053	80.53%
Skin corrosion	-	0.9164	91.64%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5883	58.83%
Micronuclear	-	0.8872	88.72%
Hepatotoxicity	+	0.7149	71.49%
skin sensitisation	+	0.9421	94.21%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.8077	80.77%
Acute Oral Toxicity (c)	III	0.8475	84.75%
Estrogen receptor binding	+	0.6035	60.35%
Androgen receptor binding	+	0.8122	81.22%
Thyroid receptor binding	-	0.6218	62.18%
Glucocorticoid receptor binding	-	0.8089	80.89%
Aromatase binding	-	0.6036	60.36%
PPAR gamma	-	0.5385	53.85%
Honey bee toxicity	-	0.7941	79.41%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.07%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.17%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.03%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.20%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.27%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.22%	98.95%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	84.65%	96.42%
CHEMBL240	Q12809	HERG	84.39%	89.76%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	82.73%	81.29%
CHEMBL3401	O75469	Pregnane X receptor	82.50%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.18%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.49%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.90%	94.45%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.41%	93.81%

Plants that contains it

• Carthamus tinctorius

Cross-Links

• PubChem: 24832064
• NPASS: NPC1912