| General Information | |
|---|---|
| ZINC ID | ZINC000015314426 |
| Molecular Weight (Da) | 447 |
| SMILES | Cc1ccc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C24N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.205 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 3.181 |
| Activity (Ki) in nM | 77.6247 |
| Polar Surface Area (PSA) | 84.09 |
| 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 | 0.712 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 3.69 |
| Xlogp3 | 3.68 |
| Wlogp | 4.05 |
| Mlogp | 2.72 |
| Silicos-it log p | 3.11 |
| Consensus log p | 3.45 |
| Esol log s | -4.67 |
| Esol solubility (mg/ml) | 0.00945 |
| Esol solubility (mol/l) | 0.0000212 |
| Esol class | Moderately |
| Ali log s | -5.14 |
| Ali solubility (mg/ml) | 0.00327 |
| Ali solubility (mol/l) | 0.00000731 |
| Ali class | Moderately |
| Silicos-it logsw | -5.28 |
| Silicos-it solubility (mg/ml) | 0.00237 |
| Silicos-it solubility (mol/l) | 0.0000053 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.41 |
| 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 | 5.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.962 |
| Logd | 3.748 |
| Logp | 4.523 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 95.46% |
| Vdss | 1.41 |
| Fu | 2.92% |
| Cyp1a2-inh | 0.065 |
| Cyp1a2-sub | 0.109 |
| Cyp2c19-inh | 0.696 |
| Cyp2c19-sub | 0.271 |
| Cl | 4.272 |
| T12 | 0.043 |
| H-ht | 0.834 |
| Dili | 0.75 |
| Roa | 0.14 |
| Fdamdd | 0.571 |
| Skinsen | 0.024 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.081 |
| Bcf | 1.448 |
| Igc50 | 3.526 |
| Lc50 | 4.793 |
| Lc50dm | 5.613 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.046 |
| Nr-aromatase | 0.968 |
| Nr-er | 0.245 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.072 |
| Sr-are | 0.668 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.133 |
| Sr-mmp | 0.767 |
| Sr-p53 | 0.035 |
| Vol | 445.995 |
| Dense | 1.001 |
| Flex | 0.222 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.753 |
| Synth | 4.044 |
| Fsp3 | 0.708 |
| Mce-18 | 110.488 |
| Natural product-likeness | -1.578 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |