Bicyclo[2.2.2]octa-2,5-diene, 1,2,3,6-tetramethyl-

Details

• Internal ID: f053841b-7f09-49a7-b4d4-a520264dc761
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: 1,2,3,6-tetramethylbicyclo[2.2.2]octa-2,5-diene
• SMILES (Canonical): CC1=CC2CCC1(C(=C2C)C)C
• SMILES (Isomeric): CC1=CC2CCC1(C(=C2C)C)C
• InChI: InChI=1S/C12H18/c1-8-7-11-5-6-12(8,4)10(3)9(11)2/h7,11H,5-6H2,1-4H3
• InChI Key: AKVHDXDXXNIQJW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈
• Molecular Weight: 162.27 g/mol
• Exact Mass: 162.140850574 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• Bicyclo[2.2.2]octa-2,5-diene, 1,2,3,6-tetramethyl-
• DTXSID20343527
• Bicyclo(2.2.2)octa-2,5-diene, 1,2,3,6-tetramethyl-
• RefChem:1079781
• DTXCID20294606
• 1,2,3,6-Tetramethylbicyclo[2.2.2]octa-2,5-diene
• AKVHDXDXXNIQJW-UHFFFAOYSA-N
• DB-300909
• 1,2,3,6-tetramethyl-bicyclo[2.2.2]octa-2,5-diene
• 1,2,3,6-Tetramethylbicyclo[2.2.2]octa-2,5-diene #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.8303	83.03%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.7366	73.66%
OATP2B1 inhibitior	-	0.8480	84.80%
OATP1B1 inhibitior	+	0.9355	93.55%
OATP1B3 inhibitior	-	0.2472	24.72%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8729	87.29%
P-glycoprotein inhibitior	-	0.9699	96.99%
P-glycoprotein substrate	-	0.9227	92.27%
CYP3A4 substrate	-	0.5878	58.78%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7846	78.46%
CYP3A4 inhibition	-	0.8413	84.13%
CYP2C9 inhibition	-	0.8768	87.68%
CYP2C19 inhibition	-	0.7343	73.43%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	-	0.8469	84.69%
CYP2C8 inhibition	-	0.9322	93.22%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.4346	43.46%
Eye corrosion	-	0.9390	93.90%
Eye irritation	+	0.5805	58.05%
Skin irritation	+	0.5352	53.52%
Skin corrosion	-	0.9324	93.24%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6070	60.70%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7327	73.27%
skin sensitisation	+	0.8782	87.82%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6097	60.97%
Acute Oral Toxicity (c)	III	0.8633	86.33%
Estrogen receptor binding	-	0.9361	93.61%
Androgen receptor binding	-	0.7871	78.71%
Thyroid receptor binding	-	0.8554	85.54%
Glucocorticoid receptor binding	-	0.9006	90.06%
Aromatase binding	-	0.8444	84.44%
PPAR gamma	-	0.8728	87.28%
Honey bee toxicity	-	0.9019	90.19%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9925	99.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.58%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.20%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.18%	94.75%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	84.50%	95.34%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.33%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.45%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.21%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.87%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.27%	100.00%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 590286
• NPASS: NPC270742