| General Information | |
|---|---|
| ZINC ID | ZINC000115892087 |
| Molecular Weight (Da) | 376 |
| SMILES | CC(C)(C)Cc1nc2cc(S(=O)(=O)CC3CNC3)ccc2n1CC1CC1 |
| Molecular Formula | C20N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.699 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 3.172 |
| Activity (Ki) in nM | 104.713 |
| Polar Surface Area (PSA) | 72.37 |
| 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 | 0.53145492 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 2.97 |
| Xlogp3 | 2.98 |
| Wlogp | 3.67 |
| Mlogp | 2.85 |
| Silicos-it log p | 3.36 |
| Consensus log p | 3.17 |
| Esol log s | -3.84 |
| Esol solubility (mg/ml) | 5.43E-02 |
| Esol solubility (mol/l) | 1.45E-04 |
| Esol class | Soluble |
| Ali log s | -4.16 |
| Ali solubility (mg/ml) | 2.58E-02 |
| Ali solubility (mol/l) | 6.87E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.63 |
| Silicos-it solubility (mg/ml) | 8.84E-04 |
| Silicos-it solubility (mol/l) | 2.36E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.47 |
| 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 | 3.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.403 |
| Logd | 2.708 |
| Logp | 2.8 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | 2.29E-05 |
| Ppb | 0.478 |
| Vdss | 1.831 |
| Fu | 0.5872 |
| Cyp1a2-inh | 0.062 |
| Cyp1a2-sub | 0.094 |
| Cyp2c19-inh | 0.411 |
| Cyp2c19-sub | 0.817 |
| Cl | 3.766 |
| T12 | 0.107 |
| H-ht | 0.919 |
| Dili | 0.667 |
| Roa | 0.439 |
| Fdamdd | 0.952 |
| Skinsen | 0.075 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.907 |
| Bcf | 1.53 |
| Igc50 | 4.28 |
| Lc50 | 4.534 |
| Lc50dm | 5.159 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.075 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.062 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.21 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.183 |
| Sr-mmp | 0.07 |
| Sr-p53 | 0.006 |
| Vol | 378.784 |
| Dense | 0.991 |
| Flex | 19 |
| Nstereo | 0.368 |
| 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 | 0.843 |
| Fsp3 | 2.772 |
| Mce-18 | 0.65 |
| Natural product-likeness | 59.091 |
| Alarm nmr | -1.385 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |