| General Information | |
|---|---|
| ZINC ID | ZINC000049045825 |
| Molecular Weight (Da) | 379 |
| SMILES | COc1cc(C(=O)c2cccs2)cc(O)c1-c1cc(Cl)cc(Cl)c1 |
| Molecular Formula | C18Cl2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.252 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 5.523 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 74.77 |
| 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 | 0.87557733 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.06 |
| Ilogp | 3.53 |
| Xlogp3 | 5.78 |
| Wlogp | 5.67 |
| Mlogp | 3.39 |
| Silicos-it log p | 6.43 |
| Consensus log p | 4.96 |
| Esol log s | -6.09 |
| Esol solubility (mg/ml) | 0.000306 |
| Esol solubility (mol/l) | 0.0000008 |
| Esol class | Poorly sol |
| Ali log s | -7.12 |
| Ali solubility (mg/ml) | 0.0000288 |
| Ali solubility (mol/l) | 0.00000007 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.37 |
| Silicos-it solubility (mg/ml) | 0.0000161 |
| Silicos-it solubility (mol/l) | 4.24E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.51 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.226 |
| Logd | 3.498 |
| Logp | 5.576 |
| F (20%) | 0.012 |
| F (30%) | 0.116 |
| Mdck | - |
| Ppb | 101.51% |
| Vdss | 0.514 |
| Fu | 0.87% |
| Cyp1a2-inh | 0.967 |
| Cyp1a2-sub | 0.705 |
| Cyp2c19-inh | 0.942 |
| Cyp2c19-sub | 0.064 |
| Cl | 1.465 |
| T12 | 0.118 |
| H-ht | 0.109 |
| Dili | 0.938 |
| Roa | 0.068 |
| Fdamdd | 0.549 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.22 |
| Respiratory | 0.626 |
| Bcf | 2.149 |
| Igc50 | 5.214 |
| Lc50 | 6.435 |
| Lc50dm | 5.99 |
| Nr-ar | 0.09 |
| Nr-ar-lbd | 0.041 |
| Nr-ahr | 0.958 |
| Nr-aromatase | 0.783 |
| Nr-er | 0.889 |
| Nr-er-lbd | 0.706 |
| Nr-ppar-gamma | 0.961 |
| Sr-are | 0.936 |
| Sr-atad5 | 0.744 |
| Sr-hse | 0.7 |
| Sr-mmp | 0.976 |
| Sr-p53 | 0.955 |
| Vol | 345.789 |
| Dense | 1.093 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.595 |
| Synth | 2.329 |
| Fsp3 | 0.056 |
| Mce-18 | 18 |
| Natural product-likeness | -0.506 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |