| General Information | |
|---|---|
| ZINC ID | ZINC000095602228 |
| Molecular Weight (Da) | 300 |
| SMILES | CCn1c(C)c(C)cc(Oc2nc3ccccc3o2)c1=S |
| Molecular Formula | C16N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 84.659 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 21 |
| LogP | 4.469 |
| Activity (Ki) in nM | 3890.451 |
| Polar Surface Area (PSA) | 72.28 |
| 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 | 1.01839244 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.48 |
| Xlogp3 | 3.56 |
| Wlogp | 4.79 |
| Mlogp | 2.45 |
| Silicos-it log p | 4.76 |
| Consensus log p | 3.81 |
| Esol log s | -4.28 |
| Esol solubility (mg/ml) | 1.59E-02 |
| Esol solubility (mol/l) | 5.30E-05 |
| Esol class | Moderately |
| Ali log s | -4.76 |
| Ali solubility (mg/ml) | 5.18E-03 |
| Ali solubility (mol/l) | 1.72E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.64 |
| Silicos-it solubility (mg/ml) | 6.88E-04 |
| Silicos-it solubility (mol/l) | 2.29E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.6 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.988 |
| Logd | 3.945 |
| Logp | 4.162 |
| F (20%) | 0.011 |
| F (30%) | 0.004 |
| Mdck | 2.66E-05 |
| Ppb | 0.9817 |
| Vdss | 0.584 |
| Fu | 0.0205 |
| Cyp1a2-inh | 0.981 |
| Cyp1a2-sub | 0.922 |
| Cyp2c19-inh | 0.958 |
| Cyp2c19-sub | 0.231 |
| Cl | 8.597 |
| T12 | 0.234 |
| H-ht | 0.217 |
| Dili | 0.944 |
| Roa | 0.188 |
| Fdamdd | 0.917 |
| Skinsen | 0.306 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.904 |
| Bcf | 2.051 |
| Igc50 | 4.685 |
| Lc50 | 5.278 |
| Lc50dm | 4.66 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.863 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.39 |
| Nr-er-lbd | 0.109 |
| Nr-ppar-gamma | 0.615 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.038 |
| Sr-hse | 0.892 |
| Sr-mmp | 0.489 |
| Sr-p53 | 0.882 |
| Vol | 299.251 |
| Dense | 1.003 |
| Flex | 17 |
| Nstereo | 0.176 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.652 |
| Fsp3 | 2.8 |
| Mce-18 | 0.25 |
| Natural product-likeness | 17 |
| Alarm nmr | -1.024 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |