| General Information | |
|---|---|
| ZINC ID | ZINC000040934914 |
| Molecular Weight (Da) | 428 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CO/C1=Nc1ccc(N(C)C)c2ccccc12 |
| Molecular Formula | C23N3O1S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.877 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.745 |
| Activity (Ki) in nM | 6.607 |
| Polar Surface Area (PSA) | 85.46 |
| 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 | 0.879 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.14 |
| Xlogp3 | 6.67 |
| Wlogp | 5.44 |
| Mlogp | 4.03 |
| Silicos-it log p | 5.55 |
| Consensus log p | 5.17 |
| Esol log s | -6.68 |
| Esol solubility (mg/ml) | 0.0000884 |
| Esol solubility (mol/l) | 0.0000002 |
| Esol class | Poorly sol |
| Ali log s | -8.27 |
| Ali solubility (mg/ml) | 0.00000231 |
| Ali solubility (mol/l) | 5.40E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.33 |
| Silicos-it solubility (mg/ml) | 0.000201 |
| Silicos-it solubility (mol/l) | 0.00000047 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.17 |
| Lipinski number of violations | 0 |
| 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 | 4.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.785 |
| Logd | 4.52 |
| Logp | 5.988 |
| F (20%) | 0.002 |
| F (30%) | 0.015 |
| Mdck | 1.73E-05 |
| Ppb | 0.9334 |
| Vdss | 1.477 |
| Fu | 0.0191 |
| Cyp1a2-inh | 0.97 |
| Cyp1a2-sub | 0.596 |
| Cyp2c19-inh | 0.897 |
| Cyp2c19-sub | 0.846 |
| Cl | 5.474 |
| T12 | 0.018 |
| H-ht | 0.729 |
| Dili | 0.922 |
| Roa | 0.424 |
| Fdamdd | 0.867 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.218 |
| Respiratory | 0.972 |
| Bcf | 2.163 |
| Igc50 | 5.118 |
| Lc50 | 5.983 |
| Lc50dm | 5.399 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.361 |
| Nr-ahr | 0.971 |
| Nr-aromatase | 0.917 |
| Nr-er | 0.513 |
| Nr-er-lbd | 0.369 |
| Nr-ppar-gamma | 0.757 |
| Sr-are | 0.975 |
| Sr-atad5 | 0.861 |
| Sr-hse | 0.98 |
| Sr-mmp | 0.953 |
| Sr-p53 | 0.943 |
| Vol | 432.482 |
| Dense | 0.988 |
| Flex | 0.16 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 6 |
| Surechembl | 4 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 4 |
| Qed | 0.563 |
| Synth | 3.677 |
| Fsp3 | 0.478 |
| Mce-18 | 79.824 |
| Natural product-likeness | -0.537 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |