| General Information | |
|---|---|
| ZINC ID | ZINC000029046549 |
| Molecular Weight (Da) | 390 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)CCC#N)ccc2n1CC1CCOCC1 |
| Molecular Formula | C20N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.005 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 3.237 |
| Activity (Ki) in nM | 3.981 |
| Polar Surface Area (PSA) | 93.36 |
| 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 | 0.58708286 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.6 |
| Ilogp | 2.66 |
| Xlogp3 | 2.61 |
| Wlogp | 4.53 |
| Mlogp | 1.96 |
| Silicos-it log p | 3.23 |
| Consensus log p | 3 |
| Esol log s | -3.75 |
| Esol solubility (mg/ml) | 6.93E-02 |
| Esol solubility (mol/l) | 1.78E-04 |
| Esol class | Soluble |
| Ali log s | -4.22 |
| Ali solubility (mg/ml) | 2.35E-02 |
| Ali solubility (mol/l) | 6.02E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.35 |
| Silicos-it solubility (mg/ml) | 1.74E-03 |
| Silicos-it solubility (mol/l) | 4.47E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.82 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.194 |
| Logd | 2.004 |
| Logp | 1.922 |
| F (20%) | 0.019 |
| F (30%) | 0.012 |
| Mdck | 4.00E-05 |
| Ppb | 0.591 |
| Vdss | 1.023 |
| Fu | 0.466 |
| Cyp1a2-inh | 0.123 |
| Cyp1a2-sub | 0.536 |
| Cyp2c19-inh | 0.413 |
| Cyp2c19-sub | 0.198 |
| Cl | 2.699 |
| T12 | 0.151 |
| H-ht | 0.766 |
| Dili | 0.932 |
| Roa | 0.313 |
| Fdamdd | 0.945 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.918 |
| Bcf | 0.765 |
| Igc50 | 2.904 |
| Lc50 | 3.474 |
| Lc50dm | 4.136 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.05 |
| Nr-aromatase | 0.891 |
| Nr-er | 0.247 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.625 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.05 |
| Sr-mmp | 0.402 |
| Sr-p53 | 0.216 |
| Vol | 390.858 |
| Dense | 0.996 |
| Flex | 19 |
| Nstereo | 0.316 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.782 |
| Fsp3 | 2.761 |
| Mce-18 | 0.6 |
| Natural product-likeness | 48.562 |
| Alarm nmr | -1.655 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |