| General Information | |
|---|---|
| ZINC ID | ZINC000205496093 |
| Molecular Weight (Da) | 427 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)CN2CCS(=O)(=O)CC2)no1 |
| Molecular Formula | C19N4O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.017 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 1.334 |
| Activity (Ki) in nM | 165.959 |
| 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 | 0.65950989 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.74 |
| Ilogp | 2.07 |
| Xlogp3 | 1.21 |
| Wlogp | 1.15 |
| Mlogp | 0.16 |
| Silicos-it log p | 0.9 |
| Consensus log p | 1.1 |
| Esol log s | -2.91 |
| Esol solubility (mg/ml) | 5.22E-01 |
| Esol solubility (mol/l) | 1.22E-03 |
| Esol class | Soluble |
| Ali log s | -3.35 |
| Ali solubility (mg/ml) | 1.90E-01 |
| Ali solubility (mol/l) | 4.45E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.57 |
| Silicos-it solubility (mg/ml) | 1.16E-01 |
| Silicos-it solubility (mol/l) | 2.72E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.04 |
| 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 | 4.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.612 |
| Logd | 1.036 |
| Logp | 0.687 |
| F (20%) | 0.243 |
| F (30%) | 0.231 |
| Mdck | 8.39E-06 |
| Ppb | 0.5306 |
| Vdss | 1.039 |
| Fu | 0.6319 |
| Cyp1a2-inh | 0.006 |
| Cyp1a2-sub | 0.195 |
| Cyp2c19-inh | 0.056 |
| Cyp2c19-sub | 0.663 |
| Cl | 4.642 |
| T12 | 0.805 |
| H-ht | 0.976 |
| Dili | 0.955 |
| Roa | 0.374 |
| Fdamdd | 0.722 |
| Skinsen | 0.177 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.511 |
| Bcf | 0.227 |
| Igc50 | 2.399 |
| Lc50 | 2.727 |
| Lc50dm | 3.805 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.01 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.193 |
| Nr-er-lbd | 0.356 |
| Nr-ppar-gamma | 0.133 |
| Sr-are | 0.665 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.021 |
| Sr-p53 | 0.066 |
| Vol | 407.412 |
| Dense | 1.046 |
| Flex | 22 |
| Nstereo | 0.273 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.75 |
| Fsp3 | 3.871 |
| Mce-18 | 0.737 |
| Natural product-likeness | 78 |
| Alarm nmr | -1.418 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |