| General Information | |
|---|---|
| ZINC ID | ZINC000040878180 |
| Molecular Weight (Da) | 435 |
| SMILES | Cc1ccc(-c2cncc(NC(=O)C(C)(C)S(=O)(=O)c3ccc(Cl)cc3)c2)s1 |
| Molecular Formula | C20Cl1N2O3S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.999 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.829 |
| Activity (Ki) in nM | 5.012 |
| Polar Surface Area (PSA) | 112.75 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.1332786 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.01 |
| Xlogp3 | 4.51 |
| Wlogp | 5.85 |
| Mlogp | 2.74 |
| Silicos-it log p | 5.07 |
| Consensus log p | 4.24 |
| Esol log s | -5.43 |
| Esol solubility (mg/ml) | 0.00161 |
| Esol solubility (mol/l) | 0.0000037 |
| Esol class | Moderately |
| Ali log s | -6.6 |
| Ali solubility (mg/ml) | 0.00011 |
| Ali solubility (mol/l) | 0.00000025 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.97 |
| Silicos-it solubility (mg/ml) | 0.00000466 |
| Silicos-it solubility (mol/l) | 1.07E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.75 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.993 |
| Logd | 3.242 |
| Logp | 4.474 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | 1.86E-05 |
| Ppb | 0.9843 |
| Vdss | 0.415 |
| Fu | 0.0153 |
| Cyp1a2-inh | 0.819 |
| Cyp1a2-sub | 0.794 |
| Cyp2c19-inh | 0.944 |
| Cyp2c19-sub | 0.439 |
| Cl | 1.922 |
| T12 | 0.027 |
| H-ht | 0.703 |
| Dili | 0.985 |
| Roa | 0.446 |
| Fdamdd | 0.688 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.52 |
| Bcf | 1.193 |
| Igc50 | 3.82 |
| Lc50 | 4.746 |
| Lc50dm | 4.599 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.879 |
| Nr-aromatase | 0.775 |
| Nr-er | 0.704 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.246 |
| Sr-are | 0.721 |
| Sr-atad5 | 0.197 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.85 |
| Sr-p53 | 0.028 |
| Vol | 405.672 |
| Dense | 1.07 |
| Flex | 0.3 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.615 |
| Synth | 2.491 |
| Fsp3 | 0.2 |
| Mce-18 | 22 |
| Natural product-likeness | -1.652 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |