hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
| Internal ID | 21aa930d-de11-4c45-89f1-09033cf986a4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar alcohols |
| IUPAC Name | hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol |
| SMILES (Canonical) | C(C(C(C(C(CO)O)O)O)O)O.C(C(C(C(C(CO)O)O)O)O)O |
| SMILES (Isomeric) | C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O.C(C(C(C(C(CO)O)O)O)O)O |
| InChI | InChI=1S/2C6H14O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h2*3-12H,1-2H2/t3-,4-,5-,6-;/m1./s1 |
| InChI Key | SWMBOMMGMHMOHE-MVNLRXSJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H28O12 |
| Molecular Weight | 364.34 g/mol |
| Exact Mass | 364.15807632 g/mol |
| Topological Polar Surface Area (TPSA) | 243.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -7.17 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6601 | 66.01% |
| Caco-2 | - | 0.9379 | 93.79% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5618 | 56.18% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9744 | 97.44% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9681 | 96.81% |
| P-glycoprotein inhibitior | - | 0.9598 | 95.98% |
| P-glycoprotein substrate | - | 0.9861 | 98.61% |
| CYP3A4 substrate | - | 0.8126 | 81.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7541 | 75.41% |
| CYP3A4 inhibition | - | 0.9402 | 94.02% |
| CYP2C9 inhibition | - | 0.9419 | 94.19% |
| CYP2C19 inhibition | - | 0.9232 | 92.32% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.8240 | 82.40% |
| CYP2C8 inhibition | - | 0.9969 | 99.69% |
| CYP inhibitory promiscuity | - | 0.9580 | 95.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6932 | 69.32% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.8721 | 87.21% |
| Skin irritation | - | 0.7147 | 71.47% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 1.0000 | 100.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5987 | 59.87% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.9875 | 98.75% |
| skin sensitisation | - | 0.9160 | 91.60% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4682 | 46.82% |
| Acute Oral Toxicity (c) | IV | 0.6451 | 64.51% |
| Estrogen receptor binding | - | 0.8880 | 88.80% |
| Androgen receptor binding | - | 0.7375 | 73.75% |
| Thyroid receptor binding | - | 0.7131 | 71.31% |
| Glucocorticoid receptor binding | - | 0.7113 | 71.13% |
| Aromatase binding | - | 0.7932 | 79.32% |
| PPAR gamma | - | 0.8852 | 88.52% |
| Honey bee toxicity | - | 0.9599 | 95.99% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | - | 0.9730 | 97.30% |
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 | 86.12% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.35% | 83.82% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.26% | 97.29% |
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