| General Information | |
|---|---|
| ZINC ID | ZINC000299837738 |
| Molecular Weight (Da) | 447 |
| SMILES | CC(C)(C)Cc1nc2cc(S(=O)(=O)CC3CCN(C(N)=O)CC3)ccc2n1CC1CC1 |
| Molecular Formula | C23N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.122 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 3.926 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 106.67 |
| 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 | 0.4208315 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.11 |
| Xlogp3 | 3.05 |
| Wlogp | 4.24 |
| Mlogp | 3.03 |
| Silicos-it log p | 2.51 |
| Consensus log p | 3.19 |
| Esol log s | -4.22 |
| Esol solubility (mg/ml) | 2.71E-02 |
| Esol solubility (mol/l) | 6.06E-05 |
| Esol class | Moderately |
| Ali log s | -4.96 |
| Ali solubility (mg/ml) | 4.94E-03 |
| Ali solubility (mol/l) | 1.11E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5 |
| Silicos-it solubility (mg/ml) | 4.50E-03 |
| Silicos-it solubility (mol/l) | 1.01E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.86 |
| 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 | 2 |
| Synthetic accessibility | 3.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.049 |
| Logd | 2.904 |
| Logp | 3.18 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | 2.34E-05 |
| Ppb | 0.7494 |
| Vdss | 1.285 |
| Fu | 0.2292 |
| Cyp1a2-inh | 0.047 |
| Cyp1a2-sub | 0.153 |
| Cyp2c19-inh | 0.596 |
| Cyp2c19-sub | 0.378 |
| Cl | 2.905 |
| T12 | 0.092 |
| H-ht | 0.91 |
| Dili | 0.798 |
| Roa | 0.727 |
| Fdamdd | 0.925 |
| Skinsen | 0.058 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.687 |
| Bcf | 0.912 |
| Igc50 | 3.79 |
| Lc50 | 4.044 |
| Lc50dm | 3.938 |
| Nr-ar | 0.159 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.097 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.264 |
| Nr-er-lbd | 0.224 |
| Nr-ppar-gamma | 0.068 |
| Sr-are | 0.71 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.539 |
| Sr-mmp | 0.471 |
| Sr-p53 | 0.128 |
| Vol | 447.823 |
| Dense | 0.996 |
| Flex | 22 |
| Nstereo | 0.364 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.733 |
| Fsp3 | 2.766 |
| Mce-18 | 0.652 |
| Natural product-likeness | 65.368 |
| Alarm nmr | -1.499 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |