2-Hydroxy-butanedioic acid dibutyl ester
| Internal ID | 274ef5e4-568e-4708-bc00-322a486224ec |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | dibutyl (2R)-2-hydroxybutanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10,13H,3-9H2,1-2H3/t10-/m1/s1 |
| InChI Key | PDSCSYLDRHAHOX-SNVBAGLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H22O5 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9035 | 90.35% |
| Caco-2 | + | 0.8406 | 84.06% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8646 | 86.46% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.9249 | 92.49% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7896 | 78.96% |
| P-glycoprotein inhibitior | - | 0.8699 | 86.99% |
| P-glycoprotein substrate | - | 0.9261 | 92.61% |
| CYP3A4 substrate | - | 0.5581 | 55.81% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8433 | 84.33% |
| CYP3A4 inhibition | - | 0.8797 | 87.97% |
| CYP2C9 inhibition | - | 0.8642 | 86.42% |
| CYP2C19 inhibition | - | 0.8450 | 84.50% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.8910 | 89.10% |
| CYP2C8 inhibition | - | 0.8904 | 89.04% |
| CYP inhibitory promiscuity | - | 0.9463 | 94.63% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6857 | 68.57% |
| Eye corrosion | - | 0.5965 | 59.65% |
| Eye irritation | + | 0.8657 | 86.57% |
| Skin irritation | - | 0.8080 | 80.80% |
| Skin corrosion | - | 0.9610 | 96.10% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9179 | 91.79% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.7898 | 78.98% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6613 | 66.13% |
| Acute Oral Toxicity (c) | IV | 0.4900 | 49.00% |
| Estrogen receptor binding | - | 0.8769 | 87.69% |
| Androgen receptor binding | - | 0.6290 | 62.90% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5439 | 54.39% |
| Aromatase binding | - | 0.7085 | 70.85% |
| PPAR gamma | - | 0.7836 | 78.36% |
| Honey bee toxicity | - | 0.9795 | 97.95% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8665 | 86.65% |
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 | 96.51% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.43% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.97% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.80% | 97.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.68% | 87.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.40% | 97.21% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.48% | 85.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.93% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.77% | 100.00% |
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compound!
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