5-Deoxyribitol
| Internal ID | b8a31ace-bfb4-43e0-8031-11afd9112d4f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (2R,3S,4S)-pentane-1,2,3,4-tetrol |
| SMILES (Canonical) | CC(C(C(CO)O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@@H]([C@@H](CO)O)O)O |
| InChI | InChI=1S/C5H12O4/c1-3(7)5(9)4(8)2-6/h3-9H,2H2,1H3/t3-,4+,5-/m0/s1 |
| InChI Key | FJGNTEKSQVNVTJ-LMVFSUKVSA-N |
| Popularity | 41 references in papers |
| Molecular Formula | C5H12O4 |
| Molecular Weight | 136.15 g/mol |
| Exact Mass | 136.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -1.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 13046-76-9 |
| 5-Deoxy-D-ribitol |
| D-Ribitol, 1-deoxy- |
| (2R,3S,4S)-pentane-1,2,3,4-tetrol |
| (2R,3S,4S)-Pentane-1,2,3,4-tetraol |
| SCHEMBL1694138 |
| DTXSID901316293 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5459 | 54.59% |
| Caco-2 | - | 0.9077 | 90.77% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5448 | 54.48% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9542 | 95.42% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9602 | 96.02% |
| P-glycoprotein inhibitior | - | 0.9845 | 98.45% |
| P-glycoprotein substrate | - | 0.9685 | 96.85% |
| CYP3A4 substrate | - | 0.7662 | 76.62% |
| CYP2C9 substrate | - | 0.8370 | 83.70% |
| CYP2D6 substrate | - | 0.7713 | 77.13% |
| CYP3A4 inhibition | - | 0.9174 | 91.74% |
| CYP2C9 inhibition | - | 0.9292 | 92.92% |
| CYP2C19 inhibition | - | 0.9365 | 93.65% |
| CYP2D6 inhibition | - | 0.9365 | 93.65% |
| CYP1A2 inhibition | - | 0.8629 | 86.29% |
| CYP2C8 inhibition | - | 0.9974 | 99.74% |
| CYP inhibitory promiscuity | - | 0.9501 | 95.01% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7483 | 74.83% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8960 | 89.60% |
| Skin irritation | - | 0.7760 | 77.60% |
| Skin corrosion | - | 0.9652 | 96.52% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6388 | 63.88% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.8287 | 82.87% |
| skin sensitisation | - | 0.9301 | 93.01% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4698 | 46.98% |
| Acute Oral Toxicity (c) | IV | 0.8386 | 83.86% |
| Estrogen receptor binding | - | 0.9262 | 92.62% |
| Androgen receptor binding | - | 0.8838 | 88.38% |
| Thyroid receptor binding | - | 0.7793 | 77.93% |
| Glucocorticoid receptor binding | - | 0.8775 | 87.75% |
| Aromatase binding | - | 0.8865 | 88.65% |
| PPAR gamma | - | 0.9064 | 90.64% |
| Honey bee toxicity | - | 0.9745 | 97.45% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.9700 | 97.00% |
| Fish aquatic toxicity | - | 0.9622 | 96.22% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.07% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.96% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.82% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.72% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.66% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.64% | 97.29% |
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compound!
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