| General Information | |
|---|---|
| ZINC ID | ZINC000040919155 |
| Molecular Weight (Da) | 403 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CO/C1=Nc1ccc(F)c2ccccc12 |
| Molecular Formula | C21F1N2O1S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.664 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 6.788 |
| Activity (Ki) in nM | 4.8978 |
| 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 | 0.916 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.77 |
| Xlogp3 | 6.64 |
| Wlogp | 5.94 |
| Mlogp | 4.55 |
| Silicos-it log p | 6.29 |
| Consensus log p | 5.44 |
| Esol log s | -6.6 |
| Esol solubility (mg/ml) | 0.000102 |
| Esol solubility (mol/l) | 0.00000025 |
| Esol class | Poorly sol |
| Ali log s | -8.17 |
| Ali solubility (mg/ml) | 0.00000273 |
| Ali solubility (mol/l) | 6.79E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.52 |
| Silicos-it solubility (mg/ml) | 0.000122 |
| Silicos-it solubility (mol/l) | 0.0000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.04 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.584 |
| Logd | 4.507 |
| Logp | 5.77 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.67% |
| Vdss | 1.425 |
| Fu | 1.50% |
| Cyp1a2-inh | 0.952 |
| Cyp1a2-sub | 0.215 |
| Cyp2c19-inh | 0.872 |
| Cyp2c19-sub | 0.431 |
| Cl | 2.79 |
| T12 | 0.013 |
| H-ht | 0.926 |
| Dili | 0.781 |
| Roa | 0.275 |
| Fdamdd | 0.882 |
| Skinsen | 0.076 |
| Ec | 0.003 |
| Ei | 0.102 |
| Respiratory | 0.911 |
| Bcf | 2.205 |
| Igc50 | 5.072 |
| Lc50 | 5.918 |
| Lc50dm | 6.231 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.12 |
| Nr-ahr | 0.933 |
| Nr-aromatase | 0.932 |
| Nr-er | 0.422 |
| Nr-er-lbd | 0.195 |
| Nr-ppar-gamma | 0.838 |
| Sr-are | 0.961 |
| Sr-atad5 | 0.6 |
| Sr-hse | 0.972 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.873 |
| Vol | 392.96 |
| Dense | 1.023 |
| Flex | 0.12 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 4 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 4 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.555 |
| Synth | 3.632 |
| Fsp3 | 0.429 |
| Mce-18 | 77.733 |
| Natural product-likeness | -0.645 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |