| General Information | |
|---|---|
| ZINC ID | ZINC000071319304 |
| Molecular Weight (Da) | 442 |
| SMILES | CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)no1 |
| Molecular Formula | C19N5O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.266 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 1.494 |
| Activity (Ki) in nM | 107.152 |
| Polar Surface Area (PSA) | 124.44 |
| 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 | 0.56391686 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.74 |
| Ilogp | 2.21 |
| Xlogp3 | 0.44 |
| Wlogp | 0.52 |
| Mlogp | 0.21 |
| Silicos-it log p | 0.03 |
| Consensus log p | 0.68 |
| Esol log s | -2.52 |
| Esol solubility (mg/ml) | 1.35E+00 |
| Esol solubility (mol/l) | 3.05E-03 |
| Esol class | Soluble |
| Ali log s | -2.62 |
| Ali solubility (mg/ml) | 1.06E+00 |
| Ali solubility (mol/l) | 2.39E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.12 |
| Silicos-it solubility (mg/ml) | 3.36E-01 |
| Silicos-it solubility (mol/l) | 7.62E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.68 |
| 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 | 4.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.376 |
| Logd | 0.897 |
| Logp | 0.611 |
| F (20%) | 0.733 |
| F (30%) | 0.896 |
| Mdck | 6.33E-06 |
| Ppb | 0.5806 |
| Vdss | 1.396 |
| Fu | 0.5643 |
| Cyp1a2-inh | 0.007 |
| Cyp1a2-sub | 0.11 |
| Cyp2c19-inh | 0.053 |
| Cyp2c19-sub | 0.794 |
| Cl | 4.702 |
| T12 | 0.747 |
| H-ht | 0.923 |
| Dili | 0.847 |
| Roa | 0.628 |
| Fdamdd | 0.08 |
| Skinsen | 0.174 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.198 |
| Bcf | 0.162 |
| Igc50 | 1.989 |
| Lc50 | 2.128 |
| Lc50dm | 3.489 |
| Nr-ar | 0.671 |
| Nr-ar-lbd | 0.074 |
| Nr-ahr | 0.018 |
| Nr-aromatase | 0.003 |
| Nr-er | 0.245 |
| Nr-er-lbd | 0.554 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.698 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.019 |
| Sr-p53 | 0.071 |
| Vol | 418.409 |
| Dense | 1.054 |
| 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 | 2 |
| Synth | 0.7 |
| Fsp3 | 3.389 |
| Mce-18 | 0.737 |
| Natural product-likeness | 56 |
| Alarm nmr | -1.358 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |