| General Information | |
|---|---|
| ZINC ID | ZINC000071330793 |
| Molecular Weight (Da) | 457 |
| SMILES | CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCN(S(C)(=O)=O)CC3)CC2)no1 |
| Molecular Formula | C19N6O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.3 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 2.329 |
| Activity (Ki) in nM | 2884.032 |
| Polar Surface Area (PSA) | 127.68 |
| 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 | 0.54935431 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.74 |
| Ilogp | 2.91 |
| Xlogp3 | 0.3 |
| Wlogp | 0.58 |
| Mlogp | 0.26 |
| Silicos-it log p | -1.18 |
| Consensus log p | 0.57 |
| Esol log s | -2.52 |
| Esol solubility (mg/ml) | 1.39E+00 |
| Esol solubility (mol/l) | 3.04E-03 |
| Esol class | Soluble |
| Ali log s | -2.54 |
| Ali solubility (mg/ml) | 1.31E+00 |
| Ali solubility (mol/l) | 2.86E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -2.42 |
| Silicos-it solubility (mg/ml) | 1.73E+00 |
| Silicos-it solubility (mol/l) | 3.78E-03 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.87 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 4.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.696 |
| Logd | 1.298 |
| Logp | 1.772 |
| F (20%) | 0.286 |
| F (30%) | 0.787 |
| Mdck | 7.57E-06 |
| Ppb | 0.7225 |
| Vdss | 0.989 |
| Fu | 0.4754 |
| Cyp1a2-inh | 0.028 |
| Cyp1a2-sub | 0.109 |
| Cyp2c19-inh | 0.27 |
| Cyp2c19-sub | 0.873 |
| Cl | 4.392 |
| T12 | 0.812 |
| H-ht | 0.99 |
| Dili | 0.977 |
| Roa | 0.938 |
| Fdamdd | 0.281 |
| Skinsen | 0.261 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.767 |
| Bcf | 0.306 |
| Igc50 | 1.989 |
| Lc50 | 2.258 |
| Lc50dm | 3.66 |
| Nr-ar | 0.79 |
| Nr-ar-lbd | 0.038 |
| Nr-ahr | 0.053 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.154 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.812 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.029 |
| Sr-mmp | 0.081 |
| Sr-p53 | 0.013 |
| Vol | 429.406 |
| Dense | 1.062 |
| Flex | 23 |
| Nstereo | 0.261 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.664 |
| Fsp3 | 3.28 |
| Mce-18 | 0.737 |
| Natural product-likeness | 58.545 |
| Alarm nmr | -1.06 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |