| General Information | |
|---|---|
| ZINC ID | ZINC000205502525 |
| Molecular Weight (Da) | 413 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)on1 |
| Molecular Formula | C18N4O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.855 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 2.579 |
| Activity (Ki) in nM | 38.019 |
| 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 | 0.65582013 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.72 |
| Ilogp | 2.34 |
| Xlogp3 | 1.16 |
| Wlogp | 1.74 |
| Mlogp | 0.74 |
| Silicos-it log p | 0.51 |
| Consensus log p | 1.3 |
| Esol log s | -2.86 |
| Esol solubility (mg/ml) | 5.64E-01 |
| Esol solubility (mol/l) | 1.37E-03 |
| Esol class | Soluble |
| Ali log s | -3.3 |
| Ali solubility (mg/ml) | 2.07E-01 |
| Ali solubility (mol/l) | 5.01E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.17 |
| Silicos-it solubility (mg/ml) | 2.76E-01 |
| Silicos-it solubility (mol/l) | 6.70E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.99 |
| 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 | 4.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.837 |
| Logd | 0.887 |
| Logp | 1.223 |
| F (20%) | 0.018 |
| F (30%) | 0.72 |
| Mdck | 8.62E-06 |
| Ppb | 0.6481 |
| Vdss | 1.026 |
| Fu | 0.5095 |
| Cyp1a2-inh | 0.012 |
| Cyp1a2-sub | 0.24 |
| Cyp2c19-inh | 0.078 |
| Cyp2c19-sub | 0.834 |
| Cl | 3.535 |
| T12 | 0.917 |
| H-ht | 0.97 |
| Dili | 0.965 |
| Roa | 0.632 |
| Fdamdd | 0.774 |
| Skinsen | 0.304 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.694 |
| Bcf | 0.244 |
| Igc50 | 2.168 |
| Lc50 | 2.864 |
| Lc50dm | 4.007 |
| Nr-ar | 0.328 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.017 |
| Nr-aromatase | 0.013 |
| Nr-er | 0.21 |
| Nr-er-lbd | 0.055 |
| Nr-ppar-gamma | 0.066 |
| Sr-are | 0.758 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.045 |
| Sr-p53 | 0.114 |
| Vol | 390.116 |
| Dense | 1.057 |
| 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 | 0.74 |
| Fsp3 | 3.94 |
| Mce-18 | 0.722 |
| Natural product-likeness | 78.774 |
| Alarm nmr | -1.114 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |