Benzocyclobutene

Details

• Internal ID: 3bbe6bba-07f1-4c69-b7b2-76012b1a0d0f
• Taxonomy: Benzenoids
• IUPAC Name: bicyclo[4.2.0]octa-1,3,5-triene
• InChI: InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2
• InChI Key: UMIVXZPTRXBADB-UHFFFAOYSA-N
• Popularity: 137 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈
• Molecular Weight: 104.15 g/mol
• Exact Mass: 104.062600255 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• Bicyclo[4.2.0]octa-1,3,5-triene
• 694-87-1
• Bicyclo(4.2.0)octa-1,3,5-triene
• MF7U8F3YLB
• DTXSID3073927
• CHEBI:87328
• RefChem:118271
• DTXCID1046502
• 633-274-0
• Benzocyclobutane
• MFCD01321219
• C8H8
• cyclobutabenzene
• Benzocyclobutene, 98%
• UNII-MF7U8F3YLB
• 1,2-Dihydrobenzocyclobutene
• 1,2-dihydrocyclobutabenzene
• SCHEMBL8700
• SCHEMBL33555
• SCHEMBL34906
• SCHEMBL34907
• SCHEMBL2144679
• SCHEMBL3979789
• SCHEMBL9630603
• Benzocyclobutene, 1,2-dihydro-
• SCHEMBL29351986
• STL452965
• AKOS004907664
• CS-W016636
• DS-4372
• FB57841
• SY052978
• bicyclo[4.2.0]octa-1(6),2,4-triene
• B3863
• EN300-104400
• F15000
• 694B871
• F237869
• Q420972
• InChI=1/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.9694	96.94%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Lysosomes	0.7203	72.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9767	97.67%
OATP1B3 inhibitior	+	0.9681	96.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9231	92.31%
P-glycoprotein inhibitior	-	0.9921	99.21%
P-glycoprotein substrate	-	0.9948	99.48%
CYP3A4 substrate	-	0.7959	79.59%
CYP2C9 substrate	-	0.8117	81.17%
CYP2D6 substrate	+	0.4387	43.87%
CYP3A4 inhibition	-	0.9507	95.07%
CYP2C9 inhibition	-	0.8842	88.42%
CYP2C19 inhibition	-	0.8350	83.50%
CYP2D6 inhibition	-	0.8967	89.67%
CYP1A2 inhibition	-	0.5329	53.29%
CYP2C8 inhibition	-	0.9881	98.81%
CYP inhibitory promiscuity	-	0.7617	76.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Warning	0.4834	48.34%
Eye corrosion	+	0.9021	90.21%
Eye irritation	+	0.9954	99.54%
Skin irritation	+	0.9450	94.50%
Skin corrosion	-	0.6819	68.19%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6887	68.87%
Micronuclear	-	0.9049	90.49%
Hepatotoxicity	+	0.8194	81.94%
skin sensitisation	+	0.8808	88.08%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.5570	55.70%
Acute Oral Toxicity (c)	III	0.6726	67.26%
Estrogen receptor binding	-	0.9051	90.51%
Androgen receptor binding	-	0.6832	68.32%
Thyroid receptor binding	-	0.8664	86.64%
Glucocorticoid receptor binding	-	0.9089	90.89%
Aromatase binding	-	0.8566	85.66%
PPAR gamma	-	0.8470	84.70%
Honey bee toxicity	-	0.9639	96.39%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.9500	95.00%
Fish aquatic toxicity	+	0.8408	84.08%

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	92.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.19%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.64%	93.99%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.51%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 69667
• NPASS: NPC274623