| General Information | |
|---|---|
| ZINC ID | ZINC000040863826 |
| Molecular Weight (Da) | 385 |
| SMILES | CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)no1 |
| Molecular Formula | C17Cl1N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.169 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 4.095 |
| Activity (Ki) in nM | 10.965 |
| Polar Surface Area (PSA) | 97.65 |
| 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 | 0.84563082 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.41 |
| Ilogp | 2.36 |
| Xlogp3 | 4.32 |
| Wlogp | 4.71 |
| Mlogp | 2.27 |
| Silicos-it log p | 3.05 |
| Consensus log p | 3.34 |
| Esol log s | -4.88 |
| Esol solubility (mg/ml) | 0.0051 |
| Esol solubility (mol/l) | 0.0000133 |
| Esol class | Moderately |
| Ali log s | -6.08 |
| Ali solubility (mg/ml) | 0.000317 |
| Ali solubility (mol/l) | 0.00000082 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.26 |
| Silicos-it solubility (mg/ml) | 0.000209 |
| Silicos-it solubility (mol/l) | 0.00000054 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.58 |
| 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 | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.18 |
| Logd | 3.249 |
| Logp | 3.409 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 2.21E-05 |
| Ppb | 0.9719 |
| Vdss | 0.675 |
| Fu | 0.0573 |
| Cyp1a2-inh | 0.482 |
| Cyp1a2-sub | 0.924 |
| Cyp2c19-inh | 0.96 |
| Cyp2c19-sub | 0.841 |
| Cl | 1.252 |
| T12 | 0.068 |
| H-ht | 0.925 |
| Dili | 0.984 |
| Roa | 0.214 |
| Fdamdd | 0.456 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.29 |
| Bcf | 1.529 |
| Igc50 | 4.111 |
| Lc50 | 5.127 |
| Lc50dm | 5.059 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.071 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.22 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.459 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.341 |
| Sr-p53 | 0.002 |
| Vol | 360.531 |
| Dense | 1.065 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.879 |
| Synth | 3.319 |
| Fsp3 | 0.412 |
| Mce-18 | 20 |
| Natural product-likeness | -0.873 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |