| General Information | |
|---|---|
| ZINC ID | ZINC000084596958 |
| Molecular Weight (Da) | 495 |
| SMILES | CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NNS(C)(=O)=O |
| Molecular Formula | C24N4O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.423 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 3.516 |
| Activity (Ki) in nM | 7.244 |
| Polar Surface Area (PSA) | 134.75 |
| 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 | 0.499 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 2.49 |
| Xlogp3 | 3.87 |
| Wlogp | 3.26 |
| Mlogp | 1.95 |
| Silicos-it log p | 2.1 |
| Consensus log p | 2.73 |
| Esol log s | -4.88 |
| Esol solubility (mg/ml) | 0.0065 |
| Esol solubility (mol/l) | 0.0000131 |
| Esol class | Moderately |
| Ali log s | -6.4 |
| Ali solubility (mg/ml) | 0.000198 |
| Ali solubility (mol/l) | 0.0000004 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.63 |
| Silicos-it solubility (mg/ml) | 0.00116 |
| Silicos-it solubility (mol/l) | 0.00000234 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.57 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| 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 | 4.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.52 |
| Logd | 3.137 |
| Logp | 3.327 |
| F (20%) | 0.985 |
| F (30%) | 0.952 |
| Mdck | 2.57E-05 |
| Ppb | 0.9344 |
| Vdss | 0.379 |
| Fu | 0.0164 |
| Cyp1a2-inh | 0.162 |
| Cyp1a2-sub | 0.452 |
| Cyp2c19-inh | 0.755 |
| Cyp2c19-sub | 0.185 |
| Cl | 2.764 |
| T12 | 0.135 |
| H-ht | 0.932 |
| Dili | 0.939 |
| Roa | 0.61 |
| Fdamdd | 0.895 |
| Skinsen | 0.121 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.373 |
| Bcf | 0.771 |
| Igc50 | 4.431 |
| Lc50 | 5.475 |
| Lc50dm | 4.071 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.227 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.156 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.059 |
| Sr-are | 0.484 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.405 |
| Sr-p53 | 0.049 |
| Vol | 491.256 |
| Dense | 1.006 |
| Flex | 0.375 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.501 |
| Synth | 2.966 |
| Fsp3 | 0.708 |
| Mce-18 | 59.463 |
| Natural product-likeness | -1.061 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |