| General Information | |
|---|---|
| ZINC ID | ZINC000115891385 |
| Molecular Weight (Da) | 404 |
| SMILES | CC(C)(C)Cc1nc2cc(S(=O)(=O)CC3CCNCC3)ccc2n1CC1CC1 |
| Molecular Formula | C22N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.359 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 3.847 |
| Activity (Ki) in nM | 275.423 |
| 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 | 0.51093286 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.41 |
| Xlogp3 | 3.69 |
| Wlogp | 4.45 |
| Mlogp | 3.29 |
| Silicos-it log p | 3.85 |
| Consensus log p | 3.74 |
| Esol log s | -4.44 |
| Esol solubility (mg/ml) | 1.46E-02 |
| Esol solubility (mol/l) | 3.61E-05 |
| Esol class | Moderately |
| Ali log s | -4.9 |
| Ali solubility (mg/ml) | 5.08E-03 |
| Ali solubility (mol/l) | 1.26E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.16 |
| Silicos-it solubility (mg/ml) | 2.77E-04 |
| Silicos-it solubility (mol/l) | 6.87E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.14 |
| 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 | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.739 |
| Logd | 3.31 |
| Logp | 3.316 |
| F (20%) | 0.003 |
| F (30%) | 0.015 |
| Mdck | 1.74E-05 |
| Ppb | 0.5656 |
| Vdss | 1.582 |
| Fu | 0.4649 |
| Cyp1a2-inh | 0.059 |
| Cyp1a2-sub | 0.12 |
| Cyp2c19-inh | 0.51 |
| Cyp2c19-sub | 0.721 |
| Cl | 4.038 |
| T12 | 0.078 |
| H-ht | 0.89 |
| Dili | 0.633 |
| Roa | 0.44 |
| Fdamdd | 0.933 |
| Skinsen | 0.161 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.898 |
| Bcf | 1.443 |
| Igc50 | 4.276 |
| Lc50 | 4.843 |
| Lc50dm | 5.097 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.075 |
| Nr-aromatase | 0.509 |
| Nr-er | 0.162 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.499 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.289 |
| Sr-mmp | 0.23 |
| Sr-p53 | 0.023 |
| Vol | 413.376 |
| Dense | 0.975 |
| Flex | 21 |
| Nstereo | 0.333 |
| 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 | 0.797 |
| Fsp3 | 2.75 |
| Mce-18 | 0.682 |
| Natural product-likeness | 60.811 |
| Alarm nmr | -1.245 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |