| General Information | |
|---|---|
| ZINC ID | ZINC000001188312 |
| Molecular Weight (Da) | 405 |
| SMILES | O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2)c1ccccc1Cl |
| Molecular Formula | C20Cl1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.231 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 3.74 |
| Activity (Ki) in nM | 251.189 |
| Polar Surface Area (PSA) | 86.88 |
| 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 | 0.9479115 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.16 |
| Xlogp3 | 4.27 |
| Wlogp | 3.43 |
| Mlogp | 2.89 |
| Silicos-it log p | 5.09 |
| Consensus log p | 3.77 |
| Esol log s | -5.01 |
| Esol solubility (mg/ml) | 0.00394 |
| Esol solubility (mol/l) | 0.00000973 |
| Esol class | Moderately |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 0.000632 |
| Ali solubility (mol/l) | 0.00000156 |
| Ali class | Moderately |
| Silicos-it logsw | -5.96 |
| Silicos-it solubility (mg/ml) | 0.000443 |
| Silicos-it solubility (mol/l) | 0.00000109 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.74 |
| 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 | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.91 |
| Logd | 3.528 |
| Logp | 4.045 |
| F (20%) | 0.029 |
| F (30%) | 0.041 |
| Mdck | - |
| Ppb | 98.06% |
| Vdss | 1.023 |
| Fu | 2.10% |
| Cyp1a2-inh | 0.752 |
| Cyp1a2-sub | 0.323 |
| Cyp2c19-inh | 0.893 |
| Cyp2c19-sub | 0.425 |
| Cl | 3.074 |
| T12 | 0.056 |
| H-ht | 0.885 |
| Dili | 0.828 |
| Roa | 0.919 |
| Fdamdd | 0.064 |
| Skinsen | 0.199 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.049 |
| Bcf | 1.076 |
| Igc50 | 3.434 |
| Lc50 | 4.362 |
| Lc50dm | 4.768 |
| Nr-ar | 0.04 |
| Nr-ar-lbd | 0.61 |
| Nr-ahr | 0.946 |
| Nr-aromatase | 0.475 |
| Nr-er | 0.482 |
| Nr-er-lbd | 0.595 |
| Nr-ppar-gamma | 0.968 |
| Sr-are | 0.47 |
| Sr-atad5 | 0.369 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.66 |
| Sr-p53 | 0.262 |
| Vol | 383.879 |
| Dense | 1.053 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.84 |
| Synth | 2.179 |
| Fsp3 | 0.4 |
| Mce-18 | 54 |
| Natural product-likeness | -2.398 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |