| General Information | |
|---|---|
| ZINC ID | ZINC000084704701 |
| Molecular Weight (Da) | 358 |
| SMILES | CC1(C)Oc2cc(C(=O)c3ccsc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 |
| Molecular Formula | C20O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.933 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 3.236 |
| Activity (Ki) in nM | 524.807 |
| Polar Surface Area (PSA) | 95 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.91505664 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.45 |
| Ilogp | 2.95 |
| Xlogp3 | 3.49 |
| Wlogp | 4.1 |
| Mlogp | 2.23 |
| Silicos-it log p | 4.51 |
| Consensus log p | 3.46 |
| Esol log s | -4.45 |
| Esol solubility (mg/ml) | 0.0126 |
| Esol solubility (mol/l) | 0.0000351 |
| Esol class | Moderately |
| Ali log s | -5.17 |
| Ali solubility (mg/ml) | 0.00244 |
| Ali solubility (mol/l) | 0.0000068 |
| Ali class | Moderately |
| Silicos-it logsw | -4.69 |
| Silicos-it solubility (mg/ml) | 0.00735 |
| Silicos-it solubility (mol/l) | 0.0000205 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.01 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.958 |
| Logd | 3.526 |
| Logp | 4.225 |
| F (20%) | 0.71 |
| F (30%) | 0.005 |
| Mdck | 3.25E-05 |
| Ppb | 0.9801 |
| Vdss | 0.785 |
| Fu | 0.0279 |
| Cyp1a2-inh | 0.9 |
| Cyp1a2-sub | 0.798 |
| Cyp2c19-inh | 0.807 |
| Cyp2c19-sub | 0.311 |
| Cl | 1.688 |
| T12 | 0.197 |
| H-ht | 0.9 |
| Dili | 0.738 |
| Roa | 0.512 |
| Fdamdd | 0.916 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.896 |
| Bcf | 1.202 |
| Igc50 | 4.862 |
| Lc50 | 6.074 |
| Lc50dm | 5.624 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.908 |
| Nr-aromatase | 0.827 |
| Nr-er | 0.816 |
| Nr-er-lbd | 0.862 |
| Nr-ppar-gamma | 0.971 |
| Sr-are | 0.51 |
| Sr-atad5 | 0.032 |
| Sr-hse | 0.865 |
| Sr-mmp | 0.972 |
| Sr-p53 | 0.887 |
| Vol | 358.102 |
| Dense | 1 |
| Flex | 0.091 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.793 |
| Synth | 3.759 |
| Fsp3 | 0.45 |
| Mce-18 | 83.586 |
| Natural product-likeness | 1.07 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |