5alpha-Androstane
| Internal ID | 40699ac2-5d87-4ef2-85c0-2fbb20770f39 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids |
| IUPAC Name | (5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1 |
| InChI Key | QZLYKIGBANMMBK-UGCZWRCOSA-N |
| Popularity | 293 references in papers |
| Molecular Formula | C19H32 |
| Molecular Weight | 260.50 g/mol |
| Exact Mass | 260.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 438-22-2 |
| (5alpha)Androstane |
| Androstane, (5alpha)- |
| DTXSID2036532 |
| CHEBI:28859 |
| 5 alpha-androstane |
| RefChem:913595 |
| DTXCID0016532 |
| Etioallocholane |
| 5-ALPHA-ANDROSTANE |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.8557 | 85.57% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.8382 | 83.82% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9653 | 96.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6269 | 62.69% |
| P-glycoprotein inhibitior | - | 0.8087 | 80.87% |
| P-glycoprotein substrate | - | 0.9073 | 90.73% |
| CYP3A4 substrate | + | 0.6094 | 60.94% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.7237 | 72.37% |
| CYP3A4 inhibition | - | 0.8768 | 87.68% |
| CYP2C9 inhibition | - | 0.8846 | 88.46% |
| CYP2C19 inhibition | - | 0.8761 | 87.61% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.8652 | 86.52% |
| CYP2C8 inhibition | - | 0.7606 | 76.06% |
| CYP inhibitory promiscuity | - | 0.8248 | 82.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4647 | 46.47% |
| Eye corrosion | - | 0.7583 | 75.83% |
| Eye irritation | + | 0.6193 | 61.93% |
| Skin irritation | - | 0.6460 | 64.60% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6207 | 62.07% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | + | 0.7905 | 79.05% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7665 | 76.65% |
| Acute Oral Toxicity (c) | III | 0.5334 | 53.34% |
| Estrogen receptor binding | + | 0.7836 | 78.36% |
| Androgen receptor binding | + | 0.7235 | 72.35% |
| Thyroid receptor binding | + | 0.5953 | 59.53% |
| Glucocorticoid receptor binding | + | 0.6194 | 61.94% |
| Aromatase binding | + | 0.5250 | 52.50% |
| PPAR gamma | - | 0.8328 | 83.28% |
| Honey bee toxicity | - | 0.7592 | 75.92% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.82% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.52% | 98.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.71% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 94.71% | 96.01% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.84% | 97.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.24% | 95.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.41% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.89% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.20% | 97.09% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 87.33% | 98.99% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 86.79% | 100.00% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 86.19% | 99.29% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.06% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.60% | 96.43% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.15% | 94.78% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.83% | 93.04% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.35% | 95.88% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.20% | 92.88% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.90% | 99.35% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.21% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.96% | 94.45% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.94% | 88.81% |