| General Information | |
|---|---|
| ZINC ID | ZINC000040395014 |
| Molecular Weight (Da) | 438 |
| SMILES | CC(C)(C(=O)Nc1ccc(Cl)c(-c2ccco2)c1)S(=O)(=O)c1ccc(Cl)cc1 |
| Molecular Formula | C20Cl2N1O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.617 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.803 |
| Activity (Ki) in nM | 3.981 |
| Polar Surface Area (PSA) | 84.76 |
| 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 | 1.1839627 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.15 |
| Ilogp | 3.2 |
| Xlogp3 | 5.19 |
| Wlogp | 6.33 |
| Mlogp | 3.22 |
| Silicos-it log p | 4.51 |
| Consensus log p | 4.49 |
| Esol log s | -5.88 |
| Esol solubility (mg/ml) | 0.000577 |
| Esol solubility (mol/l) | 0.00000132 |
| Esol class | Moderately |
| Ali log s | -6.72 |
| Ali solubility (mg/ml) | 0.0000841 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.51 |
| Silicos-it solubility (mg/ml) | 0.00000135 |
| Silicos-it solubility (mol/l) | 3.08E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.802 |
| Logd | 2.993 |
| Logp | 4.663 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 1.95E-05 |
| Ppb | 0.9989 |
| Vdss | 1.606 |
| Fu | 0.0175 |
| Cyp1a2-inh | 0.641 |
| Cyp1a2-sub | 0.648 |
| Cyp2c19-inh | 0.943 |
| Cyp2c19-sub | 0.26 |
| Cl | 2.565 |
| T12 | 0.029 |
| H-ht | 0.414 |
| Dili | 0.975 |
| Roa | 0.194 |
| Fdamdd | 0.583 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.029 |
| Bcf | 1.822 |
| Igc50 | 4.426 |
| Lc50 | 5.684 |
| Lc50dm | 6.145 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.911 |
| Nr-aromatase | 0.572 |
| Nr-er | 0.823 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.84 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.851 |
| Sr-p53 | 0.036 |
| Vol | 400.167 |
| Dense | 1.092 |
| Flex | 0.3 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.575 |
| Synth | 2.307 |
| Fsp3 | 0.15 |
| Mce-18 | 22 |
| Natural product-likeness | -1.532 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |