| General Information | |
|---|---|
| ZINC ID | ZINC000073198219 |
| Molecular Weight (Da) | 472 |
| SMILES | CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2 |
| Molecular Formula | C26N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.903 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 4.825 |
| Activity (Ki) in nM | 21.8776 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0.495 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.27 |
| Xlogp3 | 4.48 |
| Wlogp | 4.57 |
| Mlogp | 4.05 |
| Silicos-it log p | 3.38 |
| Consensus log p | 4.15 |
| Esol log s | -5.39 |
| Esol solubility (mg/ml) | 0.00191 |
| Esol solubility (mol/l) | 0.00000405 |
| Esol class | Moderately |
| Ali log s | -5.69 |
| Ali solubility (mg/ml) | 0.000961 |
| Ali solubility (mol/l) | 0.00000204 |
| Ali class | Moderately |
| Silicos-it logsw | -5.59 |
| Silicos-it solubility (mg/ml) | 0.00122 |
| Silicos-it solubility (mol/l) | 0.00000259 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 4.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.214 |
| Logd | 3.998 |
| Logp | 4.619 |
| F (20%) | 0.105 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 68.12% |
| Vdss | 1.893 |
| Fu | 26.06% |
| Cyp1a2-inh | 0.059 |
| Cyp1a2-sub | 0.828 |
| Cyp2c19-inh | 0.247 |
| Cyp2c19-sub | 0.816 |
| Cl | 4.636 |
| T12 | 0.079 |
| H-ht | 0.985 |
| Dili | 0.804 |
| Roa | 0.593 |
| Fdamdd | 0.904 |
| Skinsen | 0.075 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.247 |
| Bcf | 1.308 |
| Igc50 | 4.399 |
| Lc50 | 5.166 |
| Lc50dm | 3.926 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.126 |
| Nr-aromatase | 0.797 |
| Nr-er | 0.188 |
| Nr-er-lbd | 0.759 |
| Nr-ppar-gamma | 0.419 |
| Sr-are | 0.616 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.572 |
| Sr-mmp | 0.165 |
| Sr-p53 | 0.818 |
| Vol | 480.157 |
| Dense | 0.981 |
| Flex | 0.207 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.648 |
| Synth | 2.81 |
| Fsp3 | 0.654 |
| Mce-18 | 75.535 |
| Natural product-likeness | -0.968 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |