| General Information | |
|---|---|
| ZINC ID | ZINC000009171845 |
| Molecular Weight (Da) | 491 |
| SMILES | Cc1cc(C)c(OCC(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)c(C)c1 |
| Molecular Formula | C24N2O5S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 3.984 |
| Activity (Ki) in nM | 57.544 |
| Polar Surface Area (PSA) | 138.19 |
| 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 | 0.68963486 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.86 |
| Xlogp3 | 4.53 |
| Wlogp | 4.38 |
| Mlogp | 2.32 |
| Silicos-it log p | 5.36 |
| Consensus log p | 3.89 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 0.00172 |
| Esol solubility (mol/l) | 0.00000351 |
| Esol class | Moderately |
| Ali log s | -7.15 |
| Ali solubility (mg/ml) | 0.0000344 |
| Ali solubility (mol/l) | 7.02E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.24 |
| Silicos-it solubility (mg/ml) | 0.0000285 |
| Silicos-it solubility (mol/l) | 5.81E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.08 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.032 |
| Logd | 3.383 |
| Logp | 3.882 |
| F (20%) | 0.064 |
| F (30%) | 0.235 |
| Mdck | 3.41E-05 |
| Ppb | 0.9782 |
| Vdss | 0.645 |
| Fu | 0.0305 |
| Cyp1a2-inh | 0.404 |
| Cyp1a2-sub | 0.78 |
| Cyp2c19-inh | 0.634 |
| Cyp2c19-sub | 0.546 |
| Cl | 4.347 |
| T12 | 0.121 |
| H-ht | 0.55 |
| Dili | 0.922 |
| Roa | 0.042 |
| Fdamdd | 0.889 |
| Skinsen | 0.277 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.084 |
| Bcf | 0.353 |
| Igc50 | 3.41 |
| Lc50 | 4.214 |
| Lc50dm | 4.042 |
| Nr-ar | 0.92 |
| Nr-ar-lbd | 0.054 |
| Nr-ahr | 0.521 |
| Nr-aromatase | 0.149 |
| Nr-er | 0.329 |
| Nr-er-lbd | 0.851 |
| Nr-ppar-gamma | 0.882 |
| Sr-are | 0.543 |
| Sr-atad5 | 0.143 |
| Sr-hse | 0.219 |
| Sr-mmp | 0.401 |
| Sr-p53 | 0.832 |
| Vol | 473.942 |
| Dense | 1.034 |
| Flex | 0.32 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.646 |
| Synth | 3.021 |
| Fsp3 | 0.5 |
| Mce-18 | 89.556 |
| Natural product-likeness | -2.173 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |