| General Information | |
|---|---|
| ZINC ID | ZINC000040845737 |
| Molecular Weight (Da) | 430 |
| SMILES | CC(C)(C(=O)Nc1nnc([C@@]2(C)CCOC2)s1)S(=O)(=O)c1ccc(Cl)cc1 |
| Molecular Formula | C17Cl1N3O4S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.184 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 2.64 |
| Activity (Ki) in nM | 213.796 |
| Polar Surface Area (PSA) | 134.87 |
| 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 | 0.59709203 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 1.86 |
| Xlogp3 | 3.23 |
| Wlogp | 3.95 |
| Mlogp | 1.88 |
| Silicos-it log p | 3.73 |
| Consensus log p | 2.93 |
| Esol log s | -4.45 |
| Esol solubility (mg/ml) | 1.54E-02 |
| Esol solubility (mol/l) | 3.58E-05 |
| Esol class | Moderately |
| Ali log s | -5.74 |
| Ali solubility (mg/ml) | 7.91E-04 |
| Ali solubility (mol/l) | 1.84E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.92 |
| Silicos-it solubility (mg/ml) | 5.12E-04 |
| Silicos-it solubility (mol/l) | 1.19E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.63 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 4.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.113 |
| Logd | 2.716 |
| Logp | 2.731 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | 1.95E-05 |
| Ppb | 0.8976 |
| Vdss | 0.526 |
| Fu | 0.2231 |
| Cyp1a2-inh | 0.314 |
| Cyp1a2-sub | 0.571 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.477 |
| Cl | 1.252 |
| T12 | 0.069 |
| H-ht | 0.925 |
| Dili | 0.985 |
| Roa | 0.027 |
| Fdamdd | 0.117 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.01 |
| Bcf | 0.491 |
| Igc50 | 1.938 |
| Lc50 | 2.942 |
| Lc50dm | 4.363 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.23 |
| Nr-aromatase | 0.838 |
| Nr-er | 0.236 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.07 |
| Sr-are | 0.815 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.626 |
| Sr-p53 | 0.014 |
| Vol | 381.48 |
| Dense | 1.125 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.804 |
| Fsp3 | 3.954 |
| Mce-18 | 0.471 |
| Natural product-likeness | 76.36 |
| Alarm nmr | -0.982 |
| Bms | 5 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |