| General Information | |
|---|---|
| ZINC ID | ZINC000034859316 |
| Molecular Weight (Da) | 455 |
| SMILES | COc1ccc([C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)C2CCCCC2)C(C)C)cc1 |
| Molecular Formula | C26N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.822 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 4.392 |
| Activity (Ki) in nM | 2570.4 |
| Polar Surface Area (PSA) | 78.09 |
| 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 | 0.915 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.16 |
| Xlogp3 | 5.04 |
| Wlogp | 4.34 |
| Mlogp | 3.15 |
| Silicos-it log p | 5.29 |
| Consensus log p | 4.4 |
| Esol log s | -5.56 |
| Esol solubility (mg/ml) | 0.00125 |
| Esol solubility (mol/l) | 0.00000275 |
| Esol class | Moderately |
| Ali log s | -6.42 |
| Ali solubility (mg/ml) | 0.000172 |
| Ali solubility (mol/l) | 0.00000037 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.02 |
| Silicos-it solubility (mg/ml) | 0.000438 |
| Silicos-it solubility (mol/l) | 0.00000096 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.49 |
| 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 | 3 |
| Synthetic accessibility | 4.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.806 |
| Logd | 4.024 |
| Logp | 4.972 |
| F (20%) | 0.817 |
| F (30%) | 0.988 |
| Mdck | - |
| Ppb | 98.14% |
| Vdss | 0.609 |
| Fu | 2.12% |
| Cyp1a2-inh | 0.032 |
| Cyp1a2-sub | 0.773 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.91 |
| Cl | 2.717 |
| T12 | 0.06 |
| H-ht | 0.633 |
| Dili | 0.478 |
| Roa | 0.023 |
| Fdamdd | 0.9 |
| Skinsen | 0.115 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.108 |
| Bcf | 1.785 |
| Igc50 | 4.562 |
| Lc50 | 5.625 |
| Lc50dm | 3.815 |
| Nr-ar | 0.046 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.125 |
| Nr-aromatase | 0.793 |
| Nr-er | 0.514 |
| Nr-er-lbd | 0.337 |
| Nr-ppar-gamma | 0.504 |
| Sr-are | 0.596 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.048 |
| Sr-mmp | 0.356 |
| Sr-p53 | 0.135 |
| Vol | 472.444 |
| Dense | 0.961 |
| Flex | 0.333 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.614 |
| Synth | 2.911 |
| Fsp3 | 0.538 |
| Mce-18 | 79.35 |
| Natural product-likeness | -1.456 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |