| General Information | |
|---|---|
| ZINC ID | ZINC000084618912 |
| Molecular Weight (Da) | 514 |
| SMILES | COc1cccc2c(-c3nsc(CN4CCC(C(=O)NCCO)CC4)n3)cn(CC3CCOCC3)c12 |
| Molecular Formula | C26N5O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.073 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 36 |
| LogP | 1.77 |
| Activity (Ki) in nM | 31.6228 |
| Polar Surface Area (PSA) | 129.98 |
| 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 | 0.578 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.58 |
| Ilogp | 4 |
| Xlogp3 | 1.96 |
| Wlogp | 2.38 |
| Mlogp | 0.43 |
| Silicos-it log p | 3.9 |
| Consensus log p | 2.53 |
| Esol log s | -3.89 |
| Esol solubility (mg/ml) | 0.0666 |
| Esol solubility (mol/l) | 0.00013 |
| Esol class | Soluble |
| Ali log s | -4.31 |
| Ali solubility (mg/ml) | 0.0249 |
| Ali solubility (mol/l) | 0.0000485 |
| Ali class | Moderately |
| Silicos-it logsw | -5.87 |
| Silicos-it solubility (mg/ml) | 0.000693 |
| Silicos-it solubility (mol/l) | 0.00000135 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.04 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 2 |
| Synthetic accessibility | 4.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.536 |
| Logd | 2.521 |
| Logp | 1.918 |
| F (20%) | 0.955 |
| F (30%) | 0.723 |
| Mdck | - |
| Ppb | 83.14% |
| Vdss | 2.198 |
| Fu | 16.20% |
| Cyp1a2-inh | 0.055 |
| Cyp1a2-sub | 0.136 |
| Cyp2c19-inh | 0.606 |
| Cyp2c19-sub | 0.217 |
| Cl | 7.886 |
| T12 | 0.2 |
| H-ht | 0.965 |
| Dili | 0.264 |
| Roa | 0.572 |
| Fdamdd | 0.931 |
| Skinsen | 0.058 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.907 |
| Bcf | 0.428 |
| Igc50 | 2.041 |
| Lc50 | 2.607 |
| Lc50dm | 4.293 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.439 |
| Nr-aromatase | 0.078 |
| Nr-er | 0.156 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.535 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.763 |
| Sr-mmp | 0.121 |
| Sr-p53 | 0.061 |
| Vol | 505.668 |
| Dense | 1.015 |
| Flex | 0.357 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.454 |
| Synth | 2.979 |
| Fsp3 | 0.577 |
| Mce-18 | 64.683 |
| Natural product-likeness | -1.295 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |