| General Information | |
|---|---|
| ZINC ID | ZINC000299836284 |
| Molecular Weight (Da) | 465 |
| SMILES | CC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc2n1CC1(O)CCOCC1 |
| Molecular Formula | C22N4O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.29 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 1.561 |
| Activity (Ki) in nM | 20.893 |
| Polar Surface Area (PSA) | 136.13 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.44732677 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 2.57 |
| Xlogp3 | 0.94 |
| Wlogp | 2.4 |
| Mlogp | 1.25 |
| Silicos-it log p | 1.23 |
| Consensus log p | 1.68 |
| Esol log s | -3.06 |
| Esol solubility (mg/ml) | 0.406 |
| Esol solubility (mol/l) | 0.000874 |
| Esol class | Soluble |
| Ali log s | -3.39 |
| Ali solubility (mg/ml) | 0.191 |
| Ali solubility (mol/l) | 0.000412 |
| Ali class | Soluble |
| Silicos-it logsw | -3.96 |
| Silicos-it solubility (mg/ml) | 0.0511 |
| Silicos-it solubility (mol/l) | 0.00011 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.47 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.726 |
| Logd | 1.43 |
| Logp | 0.957 |
| F (20%) | 0.112 |
| F (30%) | 0.003 |
| Mdck | 1.62E-05 |
| Ppb | 0.3885 |
| Vdss | 2.692 |
| Fu | 0.6881 |
| Cyp1a2-inh | 0.008 |
| Cyp1a2-sub | 0.08 |
| Cyp2c19-inh | 0.059 |
| Cyp2c19-sub | 0.371 |
| Cl | 4.656 |
| T12 | 0.153 |
| H-ht | 0.873 |
| Dili | 0.985 |
| Roa | 0.777 |
| Fdamdd | 0.889 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.064 |
| Bcf | -0.037 |
| Igc50 | 1.866 |
| Lc50 | 2.006 |
| Lc50dm | 3.341 |
| Nr-ar | 0.148 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.127 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.179 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.251 |
| Sr-are | 0.491 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.413 |
| Sr-p53 | 0.068 |
| Vol | 448.107 |
| Dense | 1.036 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.693 |
| Synth | 3.144 |
| Fsp3 | 0.636 |
| Mce-18 | 70.889 |
| Natural product-likeness | -1.035 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |