| General Information | |
|---|---|
| ZINC ID | ZINC000027863204 |
| Molecular Weight (Da) | 422 |
| SMILES | COc1ccc([C@@H]2[C@@H](CCS(=O)(=O)c3ccccc3)C(=O)N2c2ccccc2)cc1 |
| Molecular Formula | C24N1O4S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.578 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 4.093 |
| Activity (Ki) in nM | 1230.269 |
| Polar Surface Area (PSA) | 72.06 |
| 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 | 0.80821394 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.35 |
| Xlogp3 | 3.81 |
| Wlogp | 4.64 |
| Mlogp | 4.12 |
| Silicos-it log p | 3.64 |
| Consensus log p | 3.91 |
| Esol log s | -4.84 |
| Esol solubility (mg/ml) | 0.00615 |
| Esol solubility (mol/l) | 0.0000146 |
| Esol class | Moderately |
| Ali log s | -5.02 |
| Ali solubility (mg/ml) | 0.00404 |
| Ali solubility (mol/l) | 0.00000959 |
| Ali class | Moderately |
| Silicos-it logsw | -7.79 |
| Silicos-it solubility (mg/ml) | 0.00000684 |
| Silicos-it solubility (mol/l) | 1.62E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.17 |
| 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 | 2 |
| Synthetic accessibility | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.654 |
| Logd | 3.307 |
| Logp | 3.299 |
| F (20%) | 0.054 |
| F (30%) | 0.011 |
| Mdck | 2.30E-05 |
| Ppb | 0.9702 |
| Vdss | 0.537 |
| Fu | 0.0284 |
| Cyp1a2-inh | 0.14 |
| Cyp1a2-sub | 0.747 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.894 |
| Cl | 2.669 |
| T12 | 0.069 |
| H-ht | 0.866 |
| Dili | 0.99 |
| Roa | 0.216 |
| Fdamdd | 0.572 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.019 |
| Bcf | 0.799 |
| Igc50 | 4.253 |
| Lc50 | 4.93 |
| Lc50dm | 4.799 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.663 |
| Nr-ahr | 0.03 |
| Nr-aromatase | 0.638 |
| Nr-er | 0.659 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.758 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.59 |
| Sr-p53 | 0.027 |
| Vol | 427.736 |
| Dense | 0.985 |
| Flex | 0.28 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.535 |
| Synth | 2.87 |
| Fsp3 | 0.208 |
| Mce-18 | 72.172 |
| Natural product-likeness | -0.66 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |