| General Information | |
|---|---|
| ZINC ID | ZINC000013642227 |
| Molecular Weight (Da) | 393 |
| SMILES | CC(C)CN1C(=O)C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)NC1=S |
| Molecular Formula | C19Cl2N2O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.223 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 5.925 |
| Activity (Ki) in nM | 2089.3 |
| Polar Surface Area (PSA) | 64.43 |
| 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 | 0.987 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.72 |
| Xlogp3 | 5.43 |
| Wlogp | 3.74 |
| Mlogp | 3.59 |
| Silicos-it log p | 6 |
| Consensus log p | 4.5 |
| Esol log s | -5.79 |
| Esol solubility (mg/ml) | 0.000637 |
| Esol solubility (mol/l) | 0.00000162 |
| Esol class | Moderately |
| Ali log s | -6.54 |
| Ali solubility (mg/ml) | 0.000114 |
| Ali solubility (mol/l) | 0.00000028 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.49 |
| Silicos-it solubility (mg/ml) | 0.0000128 |
| Silicos-it solubility (mol/l) | 3.24E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.84 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.139 |
| Logd | 5.052 |
| Logp | 5.373 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.89% |
| Vdss | 1.057 |
| Fu | 1.60% |
| Cyp1a2-inh | 0.196 |
| Cyp1a2-sub | 0.885 |
| Cyp2c19-inh | 0.917 |
| Cyp2c19-sub | 0.96 |
| Cl | 2.046 |
| T12 | 0.073 |
| H-ht | 0.123 |
| Dili | 0.98 |
| Roa | 0.068 |
| Fdamdd | 0.104 |
| Skinsen | 0.088 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.017 |
| Bcf | 1.989 |
| Igc50 | 4.398 |
| Lc50 | 4.873 |
| Lc50dm | 4.514 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.856 |
| Nr-aromatase | 0.495 |
| Nr-er | 0.455 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.856 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.219 |
| Sr-mmp | 0.93 |
| Sr-p53 | 0.891 |
| Vol | 370.134 |
| Dense | 1.059 |
| Flex | 0.211 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.77 |
| Synth | 2.512 |
| Fsp3 | 0.263 |
| Mce-18 | 41.667 |
| Natural product-likeness | -0.876 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |