| General Information | |
|---|---|
| ZINC ID | ZINC000040934512 |
| Molecular Weight (Da) | 423 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CO/C1=Nc1ccc(Cl)c2c1CCCC2 |
| Molecular Formula | C21Cl1N2O1S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.285 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 7.852 |
| Activity (Ki) in nM | 5.754 |
| Polar Surface Area (PSA) | 82.22 |
| 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 | 0.918 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.26 |
| Xlogp3 | 7.3 |
| Wlogp | 5.76 |
| Mlogp | 4.87 |
| Silicos-it log p | 6.85 |
| Consensus log p | 5.81 |
| Esol log s | -7.03 |
| Esol solubility (mg/ml) | 0.0000396 |
| Esol solubility (mol/l) | 9.37E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.85 |
| Ali solubility (mg/ml) | 0.00000059 |
| Ali solubility (mol/l) | 1.40E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.27 |
| Silicos-it solubility (mg/ml) | 0.000228 |
| Silicos-it solubility (mol/l) | 0.00000053 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.7 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.529 |
| Logd | 4.478 |
| Logp | 6.711 |
| F (20%) | 0.001 |
| F (30%) | 0.019 |
| Mdck | 1.49E-05 |
| Ppb | 0.988 |
| Vdss | 1.625 |
| Fu | 0.0163 |
| Cyp1a2-inh | 0.857 |
| Cyp1a2-sub | 0.379 |
| Cyp2c19-inh | 0.851 |
| Cyp2c19-sub | 0.409 |
| Cl | 2.812 |
| T12 | 0.013 |
| H-ht | 0.623 |
| Dili | 0.507 |
| Roa | 0.307 |
| Fdamdd | 0.904 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.944 |
| Bcf | 2.302 |
| Igc50 | 5.196 |
| Lc50 | 6.285 |
| Lc50dm | 5.439 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.045 |
| Nr-ahr | 0.947 |
| Nr-aromatase | 0.927 |
| Nr-er | 0.468 |
| Nr-er-lbd | 0.393 |
| Nr-ppar-gamma | 0.876 |
| Sr-are | 0.956 |
| Sr-atad5 | 0.301 |
| Sr-hse | 0.97 |
| Sr-mmp | 0.969 |
| Sr-p53 | 0.851 |
| Vol | 407.377 |
| Dense | 1.036 |
| Flex | 0.12 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 4 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 4 |
| Qed | 0.507 |
| Synth | 3.866 |
| Fsp3 | 0.619 |
| Mce-18 | 81.529 |
| Natural product-likeness | -0.426 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |