| General Information | |
|---|---|
| ZINC ID | ZINC000143502177 |
| Molecular Weight (Da) | 412 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)C2CCS(=O)(=O)CC2)no1 |
| Molecular Formula | C19N3O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.264 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 1.997 |
| Activity (Ki) in nM | 331.131 |
| Polar Surface Area (PSA) | 117.96 |
| 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 | 0.87932026 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.74 |
| Ilogp | 2.55 |
| Xlogp3 | 1.83 |
| Wlogp | 2.63 |
| Mlogp | 0.94 |
| Silicos-it log p | 1.62 |
| Consensus log p | 1.91 |
| Esol log s | -3.28 |
| Esol solubility (mg/ml) | 2.16E-01 |
| Esol solubility (mol/l) | 5.24E-04 |
| Esol class | Soluble |
| Ali log s | -3.93 |
| Ali solubility (mg/ml) | 4.86E-02 |
| Ali solubility (mol/l) | 1.18E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.89 |
| Silicos-it solubility (mg/ml) | 5.34E-02 |
| Silicos-it solubility (mol/l) | 1.30E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.51 |
| 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 | 4.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.314 |
| Logd | 1.303 |
| Logp | 0.995 |
| F (20%) | 0.024 |
| F (30%) | 0.186 |
| Mdck | 1.30E-05 |
| Ppb | 0.7636 |
| Vdss | 0.69 |
| Fu | 0.3813 |
| Cyp1a2-inh | 0.01 |
| Cyp1a2-sub | 0.501 |
| Cyp2c19-inh | 0.116 |
| Cyp2c19-sub | 0.576 |
| Cl | 3.519 |
| T12 | 0.828 |
| H-ht | 0.975 |
| Dili | 0.957 |
| Roa | 0.583 |
| Fdamdd | 0.778 |
| Skinsen | 0.1 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.815 |
| Bcf | 0.267 |
| Igc50 | 2.73 |
| Lc50 | 3.354 |
| Lc50dm | 4.422 |
| Nr-ar | 0.128 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.009 |
| Nr-aromatase | 0.067 |
| Nr-er | 0.168 |
| Nr-er-lbd | 0.238 |
| Nr-ppar-gamma | 0.651 |
| Sr-are | 0.645 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.122 |
| Sr-mmp | 0.075 |
| Sr-p53 | 0.421 |
| Vol | 396.415 |
| Dense | 1.037 |
| Flex | 22 |
| Nstereo | 0.227 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.793 |
| Fsp3 | 3.819 |
| Mce-18 | 0.737 |
| Natural product-likeness | 79.333 |
| Alarm nmr | -1.284 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |