| General Information | |
|---|---|
| ZINC ID | ZINC000028822602 |
| Molecular Weight (Da) | 381 |
| SMILES | COc1ccccc1/N=C1SCC2(CCCCC2)CN1C(=S)SC |
| Molecular Formula | C18N2O1S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.904 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 6.216 |
| Activity (Ki) in nM | 1.096 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.966 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.56 |
| Ilogp | 3.51 |
| Xlogp3 | 5.8 |
| Wlogp | 4.95 |
| Mlogp | 3.56 |
| Silicos-it log p | 5.45 |
| Consensus log p | 4.65 |
| Esol log s | -5.77 |
| Esol solubility (mg/ml) | 0.000639 |
| Esol solubility (mol/l) | 0.00000168 |
| Esol class | Moderately |
| Ali log s | -7.83 |
| Ali solubility (mg/ml) | 0.00000566 |
| Ali solubility (mol/l) | 1.49E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.08 |
| Silicos-it solubility (mg/ml) | 0.00317 |
| Silicos-it solubility (mol/l) | 0.00000834 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.5 |
| 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 | 4.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.54 |
| Logd | 4.395 |
| Logp | 4.768 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 2.13E-05 |
| Ppb | 0.9795 |
| Vdss | 1.263 |
| Fu | 0.0158 |
| Cyp1a2-inh | 0.973 |
| Cyp1a2-sub | 0.786 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.835 |
| Cl | 7.124 |
| T12 | 0.054 |
| H-ht | 0.857 |
| Dili | 0.907 |
| Roa | 0.202 |
| Fdamdd | 0.626 |
| Skinsen | 0.111 |
| Ec | 0.007 |
| Ei | 0.165 |
| Respiratory | 0.952 |
| Bcf | 2.225 |
| Igc50 | 4.55 |
| Lc50 | 5.748 |
| Lc50dm | 5.746 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.071 |
| Nr-ahr | 0.953 |
| Nr-aromatase | 0.969 |
| Nr-er | 0.426 |
| Nr-er-lbd | 0.273 |
| Nr-ppar-gamma | 0.897 |
| Sr-are | 0.939 |
| Sr-atad5 | 0.847 |
| Sr-hse | 0.984 |
| Sr-mmp | 0.95 |
| Sr-p53 | 0.771 |
| Vol | 367.343 |
| Dense | 1.035 |
| Flex | 0.2 |
| 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 | 0.646 |
| Synth | 3.514 |
| Fsp3 | 0.556 |
| Mce-18 | 60.714 |
| Natural product-likeness | -0.693 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |