(3R)-3-methylpentan-2-one
| Internal ID | c7269fcb-9db5-49fd-bd07-179ffec5c92e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | (3R)-3-methylpentan-2-one |
| SMILES (Canonical) | CCC(C)C(=O)C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)C |
| InChI | InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3/t5-/m1/s1 |
| InChI Key | UIHCLUNTQKBZGK-RXMQYKEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C6H12O |
| Molecular Weight | 100.16 g/mol |
| Exact Mass | 100.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| (3R)-3-methyl-2-pentanone |
| SCHEMBL10489503 |
| [R,(?)]-3-Methyl-2-pentanone |
| AKOS032949758 |
| A831098 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.6051 | 60.51% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4521 | 45.21% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9282 | 92.82% |
| OATP1B3 inhibitior | + | 0.9545 | 95.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8641 | 86.41% |
| P-glycoprotein inhibitior | - | 0.9842 | 98.42% |
| P-glycoprotein substrate | - | 0.9430 | 94.30% |
| CYP3A4 substrate | - | 0.7937 | 79.37% |
| CYP2C9 substrate | - | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.7682 | 76.82% |
| CYP3A4 inhibition | - | 0.9810 | 98.10% |
| CYP2C9 inhibition | - | 0.9484 | 94.84% |
| CYP2C19 inhibition | - | 0.9441 | 94.41% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.6418 | 64.18% |
| CYP2C8 inhibition | - | 0.9979 | 99.79% |
| CYP inhibitory promiscuity | - | 0.8617 | 86.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6576 | 65.76% |
| Eye corrosion | + | 0.9851 | 98.51% |
| Eye irritation | + | 0.9908 | 99.08% |
| Skin irritation | + | 0.8294 | 82.94% |
| Skin corrosion | - | 0.8895 | 88.95% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7970 | 79.70% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | + | 0.9110 | 91.10% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5707 | 57.07% |
| Acute Oral Toxicity (c) | III | 0.7540 | 75.40% |
| Estrogen receptor binding | - | 0.9432 | 94.32% |
| Androgen receptor binding | - | 0.9010 | 90.10% |
| Thyroid receptor binding | - | 0.9075 | 90.75% |
| Glucocorticoid receptor binding | - | 0.9537 | 95.37% |
| Aromatase binding | - | 0.9004 | 90.04% |
| PPAR gamma | - | 0.9361 | 93.61% |
| Honey bee toxicity | - | 0.9712 | 97.12% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.9300 | 93.00% |
| Fish aquatic toxicity | - | 0.3872 | 38.72% |
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 | 94.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.83% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.23% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.76% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.70% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.57% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.10% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.08% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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