| General Information | |
|---|---|
| ZINC ID | ZINC000140200616 |
| Molecular Weight (Da) | 379 |
| SMILES | CC(C)(C)c1nnc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(Cl)cc2)s1 |
| Molecular Formula | C17Cl1N4O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.048 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 3.129 |
| Activity (Ki) in nM | 5011.872 |
| Polar Surface Area (PSA) | 103.43 |
| 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 | 0.77744484 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.41 |
| Ilogp | 2.96 |
| Xlogp3 | 3.4 |
| Wlogp | 3.05 |
| Mlogp | 2.35 |
| Silicos-it log p | 3.7 |
| Consensus log p | 3.09 |
| Esol log s | -4.33 |
| Esol solubility (mg/ml) | 1.79E-02 |
| Esol solubility (mol/l) | 4.71E-05 |
| Esol class | Moderately |
| Ali log s | -5.25 |
| Ali solubility (mg/ml) | 2.12E-03 |
| Ali solubility (mol/l) | 5.61E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.31 |
| Silicos-it solubility (mg/ml) | 1.86E-03 |
| Silicos-it solubility (mol/l) | 4.91E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.2 |
| 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 | 1 |
| Synthetic accessibility | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.449 |
| Logd | 3.207 |
| Logp | 3.362 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 2.77E-05 |
| Ppb | 0.9085 |
| Vdss | 0.837 |
| Fu | 0.0527 |
| Cyp1a2-inh | 0.51 |
| Cyp1a2-sub | 0.789 |
| Cyp2c19-inh | 0.913 |
| Cyp2c19-sub | 0.339 |
| Cl | 0.527 |
| T12 | 0.152 |
| H-ht | 0.96 |
| Dili | 0.988 |
| Roa | 0.491 |
| Fdamdd | 0.173 |
| Skinsen | 0.368 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.34 |
| Bcf | 0.554 |
| Igc50 | 2.521 |
| Lc50 | 3.146 |
| Lc50dm | 4.355 |
| Nr-ar | 0.156 |
| Nr-ar-lbd | 0.022 |
| Nr-ahr | 0.522 |
| Nr-aromatase | 0.649 |
| Nr-er | 0.693 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.118 |
| Sr-are | 0.887 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.887 |
| Sr-p53 | 0.59 |
| Vol | 353.751 |
| Dense | 1.069 |
| Flex | 19 |
| Nstereo | 0.211 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.872 |
| Fsp3 | 3.584 |
| Mce-18 | 0.412 |
| Natural product-likeness | 65 |
| Alarm nmr | -1.464 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Accepted |