| General Information | |
|---|---|
| ZINC ID | ZINC000040413711 |
| Molecular Weight (Da) | 410 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CO/C1=Nc1ccc(C#N)c2ccccc12 |
| Molecular Formula | C22N3O1S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.186 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 6.462 |
| Activity (Ki) in nM | 1.82 |
| Polar Surface Area (PSA) | 106.01 |
| 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 | 0.883 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.54 |
| Xlogp3 | 6.26 |
| Wlogp | 5.25 |
| Mlogp | 3.47 |
| Silicos-it log p | 5.9 |
| Consensus log p | 4.88 |
| Esol log s | -6.39 |
| Esol solubility (mg/ml) | 0.000167 |
| Esol solubility (mol/l) | 0.0000004 |
| Esol class | Poorly sol |
| Ali log s | -8.27 |
| Ali solubility (mg/ml) | 0.00000218 |
| Ali solubility (mol/l) | 5.33E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.32 |
| Silicos-it solubility (mg/ml) | 0.000197 |
| Silicos-it solubility (mol/l) | 0.00000048 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.35 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.628 |
| Logd | 4.262 |
| Logp | 5.412 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.70E-05 |
| Ppb | 0.9782 |
| Vdss | 1.202 |
| Fu | 0.0168 |
| Cyp1a2-inh | 0.934 |
| Cyp1a2-sub | 0.255 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.227 |
| Cl | 5.227 |
| T12 | 0.021 |
| H-ht | 0.976 |
| Dili | 0.892 |
| Roa | 0.45 |
| Fdamdd | 0.911 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.166 |
| Respiratory | 0.938 |
| Bcf | 2.631 |
| Igc50 | 5.085 |
| Lc50 | 5.986 |
| Lc50dm | 5.414 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.662 |
| Nr-ahr | 0.958 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.467 |
| Nr-er-lbd | 0.494 |
| Nr-ppar-gamma | 0.808 |
| Sr-are | 0.971 |
| Sr-atad5 | 0.805 |
| Sr-hse | 0.977 |
| Sr-mmp | 0.956 |
| Sr-p53 | 0.946 |
| Vol | 409.913 |
| Dense | 0.998 |
| Flex | 0.115 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 4 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 5 |
| Qed | 0.571 |
| Synth | 3.714 |
| Fsp3 | 0.409 |
| Mce-18 | 77.355 |
| Natural product-likeness | -0.631 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |