1-Methoxycyclohexene

Details

• Internal ID: 1b9f281d-3258-4e5e-aeaf-7f87cc1fd2c7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds
• IUPAC Name: 1-methoxycyclohexene
• SMILES (Canonical): COC1=CCCCC1
• SMILES (Isomeric): COC1=CCCCC1
• InChI: InChI=1S/C7H12O/c1-8-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
• InChI Key: HZFQGYWRFABYSR-UHFFFAOYSA-N
• Popularity: 47 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O
• Molecular Weight: 112.17 g/mol
• Exact Mass: 112.088815002 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 931-57-7
• Cyclohexene, 1-methoxy-
• 1-methoxycyclohex-1-ene
• 1-Methoxy-1-cyclohexene
• 1-methoxy-cyclohexene
• Ether, 1-cyclohexen-1-yl methyl
• Cyclohexanone methyl enol ether
• SCHEMBL46404
• 2,3,4,5-Tetrahydroanisole
• Discontinued See M262395
• Discontinued See M262395"
• 1-Cyclohexen-1-yl methyl ether
• DTXSID70239269
• MFCD00060822
• AKOS006272959
• FT-0671204
• EN300-93083
• A22412
• D87534
• InChI=1/C7H12O/c1-8-7-5-3-2-4-6-7/h5H,2-4,6H2,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.9356	93.56%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.8714	87.14%
Subcellular localzation	Mitochondria	0.5766	57.66%
OATP2B1 inhibitior	-	0.8449	84.49%
OATP1B1 inhibitior	+	0.9561	95.61%
OATP1B3 inhibitior	+	0.9639	96.39%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9579	95.79%
P-glycoprotein inhibitior	-	0.9893	98.93%
P-glycoprotein substrate	-	0.9733	97.33%
CYP3A4 substrate	-	0.7224	72.24%
CYP2C9 substrate	-	0.8132	81.32%
CYP2D6 substrate	-	0.6692	66.92%
CYP3A4 inhibition	-	0.9601	96.01%
CYP2C9 inhibition	-	0.9524	95.24%
CYP2C19 inhibition	-	0.8569	85.69%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.7538	75.38%
CYP2C8 inhibition	-	0.9141	91.41%
CYP inhibitory promiscuity	-	0.8108	81.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7391	73.91%
Carcinogenicity (trinary)	Non-required	0.6074	60.74%
Eye corrosion	+	0.7237	72.37%
Eye irritation	+	0.9783	97.83%
Skin irritation	+	0.7684	76.84%
Skin corrosion	-	0.9827	98.27%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6346	63.46%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6639	66.39%
skin sensitisation	+	0.5710	57.10%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6661	66.61%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.7129	71.29%
Acute Oral Toxicity (c)	III	0.7613	76.13%
Estrogen receptor binding	-	0.9547	95.47%
Androgen receptor binding	-	0.8825	88.25%
Thyroid receptor binding	-	0.9307	93.07%
Glucocorticoid receptor binding	-	0.8443	84.43%
Aromatase binding	-	0.8803	88.03%
PPAR gamma	-	0.8864	88.64%
Honey bee toxicity	-	0.9260	92.60%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.7610	76.10%

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	91.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.96%	96.09%
CHEMBL4208	P20618	Proteasome component C5	86.15%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.55%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.90%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.83%	94.45%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 70264
• NPASS: NPC68639
• LOTUS: LTS0153918
• wikiData: Q72489651