| General Information | |
|---|---|
| ZINC ID | ZINC000028822610 |
| Molecular Weight (Da) | 395 |
| SMILES | CCOc1ccccc1/N=C1SCC2(CCCCC2)CN1C(=S)SC |
| Molecular Formula | C19N2O1S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.652 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 6.565 |
| Activity (Ki) in nM | 6.31 |
| Polar Surface Area (PSA) | 107.52 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.97710329 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.63 |
| Xlogp3 | 6.17 |
| Wlogp | 5.34 |
| Mlogp | 3.79 |
| Silicos-it log p | 5.84 |
| Consensus log p | 4.95 |
| Esol log s | -6.02 |
| Esol solubility (mg/ml) | 0.000376 |
| Esol solubility (mol/l) | 0.00000095 |
| Esol class | Poorly sol |
| Ali log s | -8.21 |
| Ali solubility (mg/ml) | 0.00000242 |
| Ali solubility (mol/l) | 6.14E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.47 |
| Silicos-it solubility (mg/ml) | 0.00133 |
| Silicos-it solubility (mol/l) | 0.00000337 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.33 |
| 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 | 4.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.735 |
| Logd | 4.678 |
| Logp | 4.986 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 2.00E-05 |
| Ppb | 0.9855 |
| Vdss | 1.575 |
| Fu | 0.0151 |
| Cyp1a2-inh | 0.968 |
| Cyp1a2-sub | 0.537 |
| Cyp2c19-inh | 0.903 |
| Cyp2c19-sub | 0.695 |
| Cl | 4.823 |
| T12 | 0.041 |
| H-ht | 0.728 |
| Dili | 0.872 |
| Roa | 0.101 |
| Fdamdd | 0.671 |
| Skinsen | 0.073 |
| Ec | 0.004 |
| Ei | 0.129 |
| Respiratory | 0.946 |
| Bcf | 2.265 |
| Igc50 | 4.708 |
| Lc50 | 6.023 |
| Lc50dm | 5.737 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.055 |
| Nr-ahr | 0.954 |
| Nr-aromatase | 0.976 |
| Nr-er | 0.373 |
| Nr-er-lbd | 0.21 |
| Nr-ppar-gamma | 0.837 |
| Sr-are | 0.943 |
| Sr-atad5 | 0.54 |
| Sr-hse | 0.986 |
| Sr-mmp | 0.945 |
| Sr-p53 | 0.596 |
| Vol | 384.639 |
| Dense | 1.025 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 4 |
| Qed | 0.611 |
| Synth | 3.525 |
| Fsp3 | 0.579 |
| Mce-18 | 60.067 |
| Natural product-likeness | -0.837 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |