1-Acetyl-1-cyclohexene

Details

Top
Internal ID 9b9d0764-3104-4afe-a750-3146caf6fe4d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
IUPAC Name 1-(cyclohexen-1-yl)ethanone
SMILES (Canonical) CC(=O)C1=CCCCC1
SMILES (Isomeric) CC(=O)C1=CCCCC1
InChI InChI=1S/C8H12O/c1-7(9)8-5-3-2-4-6-8/h5H,2-4,6H2,1H3
InChI Key LTYLUDGDHUEBGX-UHFFFAOYSA-N
Popularity 124 references in papers

Physical and Chemical Properties

Top
Molecular Formula C8H12O
Molecular Weight 124.18 g/mol
Exact Mass 124.088815002 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

Top
932-66-1
1-Acetylcyclohexene
1-(cyclohex-1-en-1-yl)ethanone
1-(cyclohexen-1-yl)ethanone
Ethanone, 1-(1-cyclohexen-1-yl)-
Ketone, 1-cyclohexen-1-yl methyl
Methyl 1-cyclohexenyl ketone
1-Cyclohexen-1-yl methyl ketone
Cyclohex-1-enylmethylketone
1-(cyclohex-1-en-1-yl)ethan-1-one
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 1-Acetyl-1-cyclohexene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9964 99.64%
Caco-2 + 0.9300 93.00%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.4447 44.47%
OATP2B1 inhibitior - 0.8455 84.55%
OATP1B1 inhibitior + 0.9556 95.56%
OATP1B3 inhibitior + 0.9443 94.43%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.9056 90.56%
P-glycoprotein inhibitior - 0.9858 98.58%
P-glycoprotein substrate - 0.9860 98.60%
CYP3A4 substrate - 0.7411 74.11%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate - 0.8550 85.50%
CYP3A4 inhibition - 0.9718 97.18%
CYP2C9 inhibition - 0.9470 94.70%
CYP2C19 inhibition - 0.9052 90.52%
CYP2D6 inhibition - 0.9596 95.96%
CYP1A2 inhibition - 0.6615 66.15%
CYP2C8 inhibition - 0.9740 97.40%
CYP inhibitory promiscuity - 0.6520 65.20%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.5947 59.47%
Eye corrosion + 0.8794 87.94%
Eye irritation + 0.9840 98.40%
Skin irritation + 0.8382 83.82%
Skin corrosion - 0.9596 95.96%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6837 68.37%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.7160 71.60%
skin sensitisation + 0.9187 91.87%
Respiratory toxicity - 0.8444 84.44%
Reproductive toxicity - 0.7333 73.33%
Mitochondrial toxicity - 0.9250 92.50%
Nephrotoxicity - 0.6772 67.72%
Acute Oral Toxicity (c) III 0.4706 47.06%
Estrogen receptor binding - 0.9806 98.06%
Androgen receptor binding - 0.8289 82.89%
Thyroid receptor binding - 0.9336 93.36%
Glucocorticoid receptor binding - 0.9144 91.44%
Aromatase binding - 0.8253 82.53%
PPAR gamma - 0.9221 92.21%
Honey bee toxicity - 0.9733 97.33%
Biodegradation + 0.8250 82.50%
Crustacea aquatic toxicity - 0.8300 83.00%
Fish aquatic toxicity + 0.9522 95.22%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 92.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.02% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.39% 91.11%
CHEMBL4208 P20618 Proteasome component C5 85.04% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.47% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.19% 95.50%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Ficus carica
Panax ginseng

Cross-Links

Top
PubChem 13612
NPASS NPC200559
LOTUS LTS0195974
wikiData Q27266337