| General Information | |
|---|---|
| ZINC ID | ZINC000043170629 |
| Molecular Weight (Da) | 392 |
| SMILES | CC(C)(C)Cc1nc2cc(S(=O)(=O)C(C)(C)C(N)=O)ccc2n1CC1CC1 |
| Molecular Formula | C20N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.621 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 3.313 |
| Activity (Ki) in nM | 0.912 |
| Polar Surface Area (PSA) | 103.43 |
| 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 | 0.50075197 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.6 |
| Ilogp | 2.41 |
| Xlogp3 | 2.91 |
| Wlogp | 4.09 |
| Mlogp | 2.36 |
| Silicos-it log p | 2.78 |
| Consensus log p | 2.91 |
| Esol log s | -3.89 |
| Esol solubility (mg/ml) | 5.10E-02 |
| Esol solubility (mol/l) | 1.30E-04 |
| Esol class | Soluble |
| Ali log s | -4.74 |
| Ali solubility (mg/ml) | 7.08E-03 |
| Ali solubility (mol/l) | 1.81E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.97 |
| Silicos-it solubility (mg/ml) | 4.18E-03 |
| Silicos-it solubility (mol/l) | 1.07E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.62 |
| 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 | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.84 |
| Logd | 2.607 |
| Logp | 2.854 |
| F (20%) | 0.013 |
| F (30%) | 0.001 |
| Mdck | 2.33E-05 |
| Ppb | 0.654 |
| Vdss | 0.884 |
| Fu | 0.4184 |
| Cyp1a2-inh | 0.096 |
| Cyp1a2-sub | 0.155 |
| Cyp2c19-inh | 0.852 |
| Cyp2c19-sub | 0.705 |
| Cl | 3.696 |
| T12 | 0.138 |
| H-ht | 0.544 |
| Dili | 0.806 |
| Roa | 0.161 |
| Fdamdd | 0.885 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.146 |
| Bcf | 0.842 |
| Igc50 | 3.075 |
| Lc50 | 4.148 |
| Lc50dm | 4.059 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.161 |
| Nr-aromatase | 0.013 |
| Nr-er | 0.226 |
| Nr-er-lbd | 0.059 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.651 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.06 |
| Sr-mmp | 0.346 |
| Sr-p53 | 0.008 |
| Vol | 393.494 |
| Dense | 0.994 |
| Flex | 16 |
| Nstereo | 0.438 |
| 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 | 0.818 |
| Fsp3 | 2.778 |
| Mce-18 | 0.6 |
| Natural product-likeness | 54.688 |
| Alarm nmr | -1.248 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |