| General Information | |
|---|---|
| ZINC ID | ZINC000095603649 |
| Molecular Weight (Da) | 314 |
| SMILES | CCCn1c(C)c(C)cc(Oc2nc3ccccc3o2)c1=S |
| Molecular Formula | C17N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.183 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 22 |
| LogP | 4.993 |
| Activity (Ki) in nM | 275.423 |
| 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 | 1.09675085 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.77 |
| Xlogp3 | 4.09 |
| Wlogp | 5.18 |
| Mlogp | 2.69 |
| Silicos-it log p | 5.14 |
| Consensus log p | 4.17 |
| Esol log s | -4.61 |
| Esol solubility (mg/ml) | 7.78E-03 |
| Esol solubility (mol/l) | 2.47E-05 |
| Esol class | Moderately |
| Ali log s | -5.31 |
| Ali solubility (mg/ml) | 1.53E-03 |
| Ali solubility (mol/l) | 4.86E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.04 |
| Silicos-it solubility (mg/ml) | 2.88E-04 |
| Silicos-it solubility (mol/l) | 9.16E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.31 |
| 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 | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.276 |
| Logd | 4.098 |
| Logp | 4.516 |
| F (20%) | 0.014 |
| F (30%) | 0.005 |
| Mdck | 2.50E-05 |
| Ppb | 0.9842 |
| Vdss | 0.564 |
| Fu | 0.0207 |
| Cyp1a2-inh | 0.964 |
| Cyp1a2-sub | 0.922 |
| Cyp2c19-inh | 0.954 |
| Cyp2c19-sub | 0.297 |
| Cl | 8.298 |
| T12 | 0.187 |
| H-ht | 0.264 |
| Dili | 0.955 |
| Roa | 0.087 |
| Fdamdd | 0.864 |
| Skinsen | 0.356 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.792 |
| Bcf | 2.112 |
| Igc50 | 4.772 |
| Lc50 | 5.259 |
| Lc50dm | 4.692 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.673 |
| Nr-aromatase | 0.885 |
| Nr-er | 0.557 |
| Nr-er-lbd | 0.109 |
| Nr-ppar-gamma | 0.317 |
| Sr-are | 0.897 |
| Sr-atad5 | 0.034 |
| Sr-hse | 0.794 |
| Sr-mmp | 0.434 |
| Sr-p53 | 0.847 |
| Vol | 316.547 |
| Dense | 0.992 |
| Flex | 17 |
| Nstereo | 0.235 |
| 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 | 0.622 |
| Fsp3 | 2.795 |
| Mce-18 | 0.294 |
| Natural product-likeness | 17 |
| Alarm nmr | -1.049 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |