| General Information | |
|---|---|
| ZINC ID | ZINC000095605920 |
| Molecular Weight (Da) | 338 |
| SMILES | CCN1C(=O)[C@H](Sc2nc3ccccc3o2)c2ccccc2[C@@H]1C |
| Molecular Formula | C19N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.698 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 3.858 |
| Activity (Ki) in nM | 41.687 |
| Polar Surface Area (PSA) | 71.64 |
| 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 | 1.14756119 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.06 |
| Xlogp3 | 4.17 |
| Wlogp | 3.55 |
| Mlogp | 2.89 |
| Silicos-it log p | 3.53 |
| Consensus log p | 3.44 |
| Esol log s | -4.83 |
| Esol solubility (mg/ml) | 5.01E-03 |
| Esol solubility (mol/l) | 1.48E-05 |
| Esol class | Moderately |
| Ali log s | -5.38 |
| Ali solubility (mg/ml) | 1.40E-03 |
| Ali solubility (mol/l) | 4.14E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.28 |
| Silicos-it solubility (mg/ml) | 1.76E-04 |
| Silicos-it solubility (mol/l) | 5.21E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.783 |
| Logd | 3.803 |
| Logp | 4.12 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 3.71E-05 |
| Ppb | 0.9869 |
| Vdss | 0.78 |
| Fu | 0.0087 |
| Cyp1a2-inh | 0.92 |
| Cyp1a2-sub | 0.807 |
| Cyp2c19-inh | 0.971 |
| Cyp2c19-sub | 0.457 |
| Cl | 5.702 |
| T12 | 0.114 |
| H-ht | 0.775 |
| Dili | 0.99 |
| Roa | 0.033 |
| Fdamdd | 0.957 |
| Skinsen | 0.283 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.947 |
| Bcf | 1.655 |
| Igc50 | 5.122 |
| Lc50 | 6.716 |
| Lc50dm | 5.292 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.079 |
| Nr-ahr | 0.258 |
| Nr-aromatase | 0.966 |
| Nr-er | 0.228 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.64 |
| Sr-are | 0.906 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.464 |
| Sr-p53 | 0.018 |
| Vol | 339.946 |
| Dense | 0.995 |
| Flex | 22 |
| Nstereo | 0.136 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.701 |
| Fsp3 | 3.462 |
| Mce-18 | 0.263 |
| Natural product-likeness | 66.5 |
| Alarm nmr | -0.719 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |