| General Information | |
|---|---|
| ZINC ID | ZINC000200022804 |
| Molecular Weight (Da) | 425 |
| SMILES | O=C(Nc1cc(C2CCCC2)no1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1 |
| Molecular Formula | C19N4O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.856 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 2.702 |
| Activity (Ki) in nM | 69.183 |
| Polar Surface Area (PSA) | 121.2 |
| 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 | 0.76278305 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.74 |
| Ilogp | 2.41 |
| Xlogp3 | 1.11 |
| Wlogp | 2.1 |
| Mlogp | 1.38 |
| Silicos-it log p | 0.57 |
| Consensus log p | 1.52 |
| Esol log s | -2.9 |
| Esol solubility (mg/ml) | 5.31E-01 |
| Esol solubility (mol/l) | 1.25E-03 |
| Esol class | Soluble |
| Ali log s | -3.25 |
| Ali solubility (mg/ml) | 2.40E-01 |
| Ali solubility (mol/l) | 5.65E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.11 |
| Silicos-it solubility (mg/ml) | 3.30E-01 |
| Silicos-it solubility (mol/l) | 7.76E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.1 |
| 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 | 4.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.851 |
| Logd | 1.138 |
| Logp | 1.17 |
| F (20%) | 0.164 |
| F (30%) | 0.818 |
| Mdck | 7.07E-06 |
| Ppb | 0.6833 |
| Vdss | 0.866 |
| Fu | 0.3427 |
| Cyp1a2-inh | 0.019 |
| Cyp1a2-sub | 0.518 |
| Cyp2c19-inh | 0.146 |
| Cyp2c19-sub | 0.811 |
| Cl | 3.087 |
| T12 | 0.887 |
| H-ht | 0.976 |
| Dili | 0.963 |
| Roa | 0.818 |
| Fdamdd | 0.865 |
| Skinsen | 0.236 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.647 |
| Bcf | 0.241 |
| Igc50 | 2.433 |
| Lc50 | 2.92 |
| Lc50dm | 4.469 |
| Nr-ar | 0.408 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.016 |
| Nr-aromatase | 0.05 |
| Nr-er | 0.234 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.237 |
| Sr-are | 0.816 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.274 |
| Sr-mmp | 0.068 |
| Sr-p53 | 0.491 |
| Vol | 398.856 |
| Dense | 1.063 |
| Flex | 27 |
| Nstereo | 0.185 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.77 |
| Fsp3 | 3.874 |
| Mce-18 | 0.737 |
| Natural product-likeness | 88.515 |
| Alarm nmr | -1.033 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |