| General Information | |
|---|---|
| ZINC ID | ZINC000029046968 |
| Molecular Weight (Da) | 445 |
| SMILES | CCOc1ccc(Cc2nc3cc(SCC)c(Cl)cc3n2CC2CCOCC2)cc1 |
| Molecular Formula | C24Cl1N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.123 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 5.773 |
| Activity (Ki) in nM | 3.981 |
| Polar Surface Area (PSA) | 61.58 |
| 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 | 0.82731068 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.21 |
| Xlogp3 | 5.77 |
| Wlogp | 6.22 |
| Mlogp | 4.4 |
| Silicos-it log p | 6.3 |
| Consensus log p | 5.38 |
| Esol log s | -6.08 |
| Esol solubility (mg/ml) | 3.73E-04 |
| Esol solubility (mol/l) | 8.39E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.83 |
| Ali solubility (mg/ml) | 6.55E-05 |
| Ali solubility (mol/l) | 1.47E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.24 |
| Silicos-it solubility (mg/ml) | 2.55E-06 |
| Silicos-it solubility (mol/l) | 5.74E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.92 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.215 |
| Logd | 4.462 |
| Logp | 5.804 |
| F (20%) | 0.022 |
| F (30%) | 0.347 |
| Mdck | 1.77E-05 |
| Ppb | 0.9829 |
| Vdss | 1.167 |
| Fu | 0.0155 |
| Cyp1a2-inh | 0.315 |
| Cyp1a2-sub | 0.504 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.063 |
| Cl | 9.508 |
| T12 | 0.134 |
| H-ht | 0.525 |
| Dili | 0.823 |
| Roa | 0.567 |
| Fdamdd | 0.95 |
| Skinsen | 0.082 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.811 |
| Bcf | 2.765 |
| Igc50 | 5.113 |
| Lc50 | 6.57 |
| Lc50dm | 6.847 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.205 |
| Nr-aromatase | 0.872 |
| Nr-er | 0.377 |
| Nr-er-lbd | 0.349 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.867 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.859 |
| Sr-mmp | 0.822 |
| Sr-p53 | 0.913 |
| Vol | 444.273 |
| Dense | 1 |
| Flex | 22 |
| Nstereo | 0.364 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.386 |
| Fsp3 | 2.577 |
| Mce-18 | 0.458 |
| Natural product-likeness | 48 |
| Alarm nmr | -1.469 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |