| General Information | |
|---|---|
| ZINC ID | ZINC000095553606 |
| 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 | 263.027 |
| 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 | 0 |
| 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 | 1.84 |
| Xlogp3 | 2.81 |
| Wlogp | 2.86 |
| Mlogp | 0.97 |
| Silicos-it log p | 3.23 |
| Consensus log p | 2.34 |
| 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 | -4.433 |
| Logd | 2.292 |
| Logp | 2.655 |
| F (20%) | 0.005 |
| F (30%) | 0.019 |
| Mdck | 2.48E-05 |
| Ppb | 0.7056 |
| Vdss | 0.788 |
| Fu | 0.326 |
| Cyp1a2-inh | 0.936 |
| Cyp1a2-sub | 0.816 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.265 |
| Cl | 2.641 |
| T12 | 0.185 |
| H-ht | 0.981 |
| Dili | 0.983 |
| Roa | 0.153 |
| Fdamdd | 0.937 |
| Skinsen | 0.319 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.862 |
| Bcf | 0.729 |
| Igc50 | 3.999 |
| Lc50 | 5.39 |
| Lc50dm | 4.549 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.865 |
| Nr-aromatase | 0.133 |
| Nr-er | 0.173 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.091 |
| Sr-are | 0.464 |
| Sr-atad5 | 0.078 |
| Sr-hse | 0.136 |
| Sr-mmp | 0.394 |
| Sr-p53 | 0.643 |
| 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 | 0 |
| 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 | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |