| General Information | |
|---|---|
| ZINC ID | ZINC000095553607 |
| Molecular Weight (Da) | 341 |
| SMILES | CC[C@H]1COc2cccc3c(=O)c(C(=O)Nc4nccs4)cn1c23 |
| Molecular Formula | C17N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.687 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 2.42 |
| Activity (Ki) in nM | 1380.38 |
| Polar Surface Area (PSA) | 101.46 |
| 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 | 0.83716893 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.24 |
| Ilogp | 1.51 |
| Xlogp3 | 2.81 |
| Wlogp | 2.86 |
| Mlogp | 0.97 |
| Silicos-it log p | 3.23 |
| Consensus log p | 2.28 |
| Esol log s | -3.93 |
| Esol solubility (mg/ml) | 0.0405 |
| Esol solubility (mol/l) | 0.000119 |
| Esol class | Soluble |
| Ali log s | -4.6 |
| Ali solubility (mg/ml) | 0.00862 |
| Ali solubility (mol/l) | 0.0000252 |
| Ali class | Moderately |
| Silicos-it logsw | -5.02 |
| Silicos-it solubility (mg/ml) | 0.00329 |
| Silicos-it solubility (mol/l) | 0.00000964 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.39 |
| 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 | 0 |
| Synthetic accessibility | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.971 |
| Logd | 1.696 |
| Logp | 2.481 |
| F (20%) | 0.008 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 77.54% |
| Vdss | 0.858 |
| Fu | 18.52% |
| Cyp1a2-inh | 0.91 |
| Cyp1a2-sub | 0.774 |
| Cyp2c19-inh | 0.876 |
| Cyp2c19-sub | 0.239 |
| Cl | 1.663 |
| T12 | 0.224 |
| H-ht | 0.977 |
| Dili | 0.977 |
| Roa | 0.449 |
| Fdamdd | 0.875 |
| Skinsen | 0.316 |
| Ec | 0.004 |
| Ei | 0.076 |
| Respiratory | 0.935 |
| Bcf | 0.842 |
| Igc50 | 3.657 |
| Lc50 | 4.632 |
| Lc50dm | 4.455 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.898 |
| Nr-aromatase | 0.528 |
| Nr-er | 0.526 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.295 |
| Sr-are | 0.455 |
| Sr-atad5 | 0.522 |
| Sr-hse | 0.152 |
| Sr-mmp | 0.393 |
| Sr-p53 | 0.696 |
| Vol | 325.141 |
| Dense | 1.049 |
| Flex | 0.13 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.778 |
| Synth | 3.848 |
| Fsp3 | 0.235 |
| Mce-18 | 67 |
| Natural product-likeness | -0.979 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |