Bicyclo[3.2.0]hept-2-ene, 4-ethoxy-, endo-

Details

• Internal ID: 2bc24430-17d0-4303-8b05-bd2d674cfd83
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
• IUPAC Name: 4-ethoxybicyclo[3.2.0]hept-2-ene
• SMILES (Canonical): CCOC1C=CC2C1CC2
• SMILES (Isomeric): CCOC1C=CC2C1CC2
• InChI: InChI=1S/C9H14O/c1-2-10-9-6-4-7-3-5-8(7)9/h4,6-9H,2-3,5H2,1H3
• InChI Key: VIFJCKJDUKYPNS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O
• Molecular Weight: 138.21 g/mol
• Exact Mass: 138.104465066 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 4-Ethoxybicyclo[3.2.0]heptane-2-ene
• Bicyclo[3.2.0]hept-2-ene, 4-ethoxy-, endo-
• Bicyclo[3.2.0]hept-3-en-2-yl ethyl ether #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7474	74.74%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.5058	50.58%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9528	95.28%
OATP1B3 inhibitior	+	0.9600	96.00%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9413	94.13%
P-glycoprotein inhibitior	-	0.9791	97.91%
P-glycoprotein substrate	-	0.9089	90.89%
CYP3A4 substrate	-	0.5893	58.93%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.7136	71.36%
CYP3A4 inhibition	-	0.9708	97.08%
CYP2C9 inhibition	-	0.8417	84.17%
CYP2C19 inhibition	-	0.6983	69.83%
CYP2D6 inhibition	-	0.8899	88.99%
CYP1A2 inhibition	-	0.5397	53.97%
CYP2C8 inhibition	-	0.8937	89.37%
CYP inhibitory promiscuity	-	0.7001	70.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.4949	49.49%
Eye corrosion	-	0.5892	58.92%
Eye irritation	+	0.7389	73.89%
Skin irritation	-	0.6181	61.81%
Skin corrosion	-	0.9647	96.47%
Ames mutagenesis	-	0.7977	79.77%
Human Ether-a-go-go-Related Gene inhibition	-	0.5934	59.34%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	+	0.6645	66.45%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.7701	77.01%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6633	66.33%
Acute Oral Toxicity (c)	III	0.7232	72.32%
Estrogen receptor binding	-	0.8560	85.60%
Androgen receptor binding	-	0.8481	84.81%
Thyroid receptor binding	-	0.6835	68.35%
Glucocorticoid receptor binding	-	0.7479	74.79%
Aromatase binding	-	0.8840	88.40%
PPAR gamma	-	0.8097	80.97%
Honey bee toxicity	-	0.8137	81.37%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.3628	36.28%

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	94.33%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.24%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.01%	97.09%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.26%	86.67%

Plants that contains it

• Crocus sativus

Cross-Links

• PubChem: 557661
• NPASS: NPC215965