| General Information | |
|---|---|
| ZINC ID | ZINC000029046818 |
| Molecular Weight (Da) | 459 |
| SMILES | CCOc1ccc(Cc2nc3cc([S@](=O)CC)c(Cl)cc3n2CC2CCCCC2)cc1 |
| Molecular Formula | C25Cl1N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.947 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 6.43 |
| Activity (Ki) in nM | 6.31 |
| Polar Surface Area (PSA) | 63.33 |
| 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 | 0.98745191 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.43 |
| Xlogp3 | 6.09 |
| Wlogp | 7.25 |
| Mlogp | 4.53 |
| Silicos-it log p | 5.62 |
| Consensus log p | 5.59 |
| Esol log s | -6.35 |
| Esol solubility (mg/ml) | 2.04E-04 |
| Esol solubility (mol/l) | 4.44E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.2 |
| Ali solubility (mg/ml) | 2.89E-05 |
| Ali solubility (mol/l) | 6.30E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.67 |
| Silicos-it solubility (mg/ml) | 9.75E-07 |
| Silicos-it solubility (mol/l) | 2.12E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.78 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.178 |
| Logd | 4.621 |
| Logp | 6.948 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | 1.96E-05 |
| Ppb | 0.9957 |
| Vdss | 1.618 |
| Fu | 0.0071 |
| Cyp1a2-inh | 0.183 |
| Cyp1a2-sub | 0.833 |
| Cyp2c19-inh | 0.881 |
| Cyp2c19-sub | 0.215 |
| Cl | 7.302 |
| T12 | 0.085 |
| H-ht | 0.349 |
| Dili | 0.875 |
| Roa | 0.35 |
| Fdamdd | 0.958 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.053 |
| Respiratory | 0.874 |
| Bcf | 2.3 |
| Igc50 | 5.516 |
| Lc50 | 7.047 |
| Lc50dm | 6.841 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.287 |
| Nr-aromatase | 0.967 |
| Nr-er | 0.407 |
| Nr-er-lbd | 0.096 |
| Nr-ppar-gamma | 0.362 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.715 |
| Sr-mmp | 0.773 |
| Sr-p53 | 0.784 |
| Vol | 461.569 |
| Dense | 0.993 |
| Flex | 22 |
| Nstereo | 0.364 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 4 |
| Synth | 0.367 |
| Fsp3 | 3.445 |
| Mce-18 | 0.48 |
| Natural product-likeness | 73.135 |
| Alarm nmr | -1.004 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |