4,4,6,6-Tetramethylbicyclo[3.1.0]hex-2-ene

Details

• Internal ID: bb0db83c-abaf-4cc2-b239-7ffe34b7e5b1
• Taxonomy: Hydrocarbons > Polycyclic hydrocarbons
• IUPAC Name: 4,4,6,6-tetramethylbicyclo[3.1.0]hex-2-ene
• SMILES (Canonical): CC1(C=CC2C1C2(C)C)C
• SMILES (Isomeric): CC1(C=CC2C1C2(C)C)C
• InChI: InChI=1S/C10H16/c1-9(2)6-5-7-8(9)10(7,3)4/h5-8H,1-4H3
• InChI Key: VADWNFZKNBIGHP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆
• Molecular Weight: 136.23 g/mol
• Exact Mass: 136.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 4,4,6,6-Tetramethylbicyclo[3.1.0]hex-2-ene
• Bicyclo[3.1.0]hex-2-ene, 4,4,6,6-tetramethyl-
• DTXSID80342071
• VADWNFZKNBIGHP-UHFFFAOYSA-N
• 4,4,6,6-tetramethyl-bicyclo [3,1,0]hex-2-ene
• 4,4,6,6-Tetramethylbicyclo[3.1.0]hex-2-ene #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.7132	71.32%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Lysosomes	0.7507	75.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9364	93.64%
OATP1B3 inhibitior	+	0.9541	95.41%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8999	89.99%
P-glycoprotein inhibitior	-	0.9554	95.54%
P-glycoprotein substrate	-	0.9624	96.24%
CYP3A4 substrate	-	0.6226	62.26%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.7918	79.18%
CYP3A4 inhibition	-	0.6476	64.76%
CYP2C9 inhibition	-	0.8702	87.02%
CYP2C19 inhibition	-	0.8435	84.35%
CYP2D6 inhibition	-	0.9365	93.65%
CYP1A2 inhibition	-	0.7887	78.87%
CYP2C8 inhibition	-	0.9618	96.18%
CYP inhibitory promiscuity	-	0.6966	69.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5836	58.36%
Carcinogenicity (trinary)	Warning	0.4939	49.39%
Eye corrosion	+	0.7122	71.22%
Eye irritation	+	0.9702	97.02%
Skin irritation	+	0.7868	78.68%
Skin corrosion	-	0.8917	89.17%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6854	68.54%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.7035	70.35%
skin sensitisation	+	0.8915	89.15%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6381	63.81%
Nephrotoxicity	+	0.6946	69.46%
Acute Oral Toxicity (c)	III	0.7480	74.80%
Estrogen receptor binding	-	0.8633	86.33%
Androgen receptor binding	-	0.8010	80.10%
Thyroid receptor binding	-	0.8478	84.78%
Glucocorticoid receptor binding	-	0.8527	85.27%
Aromatase binding	-	0.8567	85.67%
PPAR gamma	-	0.8387	83.87%
Honey bee toxicity	-	0.5753	57.53%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.9278	92.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.26%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.68%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.52%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	80.28%	97.79%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.08%	85.30%

Plants that contains it

• Houttuynia cordata

Cross-Links

• PubChem: 578424
• NPASS: NPC3694