| General Information | |
|---|---|
| ZINC ID | ZINC000003976110 |
| Molecular Weight (Da) | 430 |
| SMILES | O=S(=O)(CCCC(F)(F)F)Oc1cccc(Oc2cccc3c2C[C@H](CO)C3)c1 |
| Molecular Formula | C20F3O5S1 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.341 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 29 |
| LogP | 4.683 |
| Activity (Ki) in nM | 0.4571 |
| Polar Surface Area (PSA) | 81.21 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | + |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.815 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.42 |
| Xlogp3 | 4.69 |
| Wlogp | 6.58 |
| Mlogp | 3.51 |
| Silicos-it log p | 4.23 |
| Consensus log p | 4.49 |
| Esol log s | -5.18 |
| Esol solubility (mg/ml) | 0.00287 |
| Esol solubility (mol/l) | 0.00000667 |
| Esol class | Moderately |
| Ali log s | -6.12 |
| Ali solubility (mg/ml) | 0.000324 |
| Ali solubility (mol/l) | 0.00000075 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.75 |
| Silicos-it solubility (mg/ml) | 0.0000774 |
| Silicos-it solubility (mol/l) | 0.00000018 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.6 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.538 |
| Logd | 3.286 |
| Logp | 4.017 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.94% |
| Vdss | 0.689 |
| Fu | 0.94% |
| Cyp1a2-inh | 0.623 |
| Cyp1a2-sub | 0.655 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.41 |
| Cl | 6.865 |
| T12 | 0.059 |
| H-ht | 0.55 |
| Dili | 0.296 |
| Roa | 0.014 |
| Fdamdd | 0.938 |
| Skinsen | 0.952 |
| Ec | 0.003 |
| Ei | 0.121 |
| Respiratory | 0.842 |
| Bcf | 2.09 |
| Igc50 | 4.906 |
| Lc50 | 5.994 |
| Lc50dm | 6.236 |
| Nr-ar | 0.086 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.532 |
| Nr-aromatase | 0.082 |
| Nr-er | 0.352 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.645 |
| Sr-are | 0.411 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.352 |
| Sr-p53 | 0.024 |
| Vol | 393.651 |
| Dense | 1.093 |
| Flex | 0.5 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.635 |
| Synth | 3.164 |
| Fsp3 | 0.4 |
| Mce-18 | 67.5 |
| Natural product-likeness | -0.241 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |