| General Information | |
|---|---|
| ZINC ID | ZINC000261133507 |
| Molecular Weight (Da) | 425 |
| SMILES | O=S(=O)(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2)N1CCOCC1 |
| Molecular Formula | C24N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.585 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 3.374 |
| Activity (Ki) in nM | 0.562 |
| Polar Surface Area (PSA) | 67.02 |
| 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 | 0.89713734 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 0 |
| Xlogp3 | 3.98 |
| Wlogp | 3.81 |
| Mlogp | 2.97 |
| Silicos-it log p | 2.55 |
| Consensus log p | 2.66 |
| Esol log s | -5.08 |
| Esol solubility (mg/ml) | 3.55E-03 |
| Esol solubility (mol/l) | 8.36E-06 |
| Esol class | Moderately |
| Ali log s | -5.09 |
| Ali solubility (mg/ml) | 3.46E-03 |
| Ali solubility (mol/l) | 8.15E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.04 |
| Silicos-it solubility (mg/ml) | 3.92E-04 |
| Silicos-it solubility (mol/l) | 9.23E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.06 |
| 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 | 2 |
| Synthetic accessibility | 4.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.784 |
| Logd | 4.25 |
| Logp | 4.693 |
| F (20%) | 0.025 |
| F (30%) | 0.175 |
| Mdck | 2.14E-05 |
| Ppb | 0.9691 |
| Vdss | 1.317 |
| Fu | 0.0292 |
| Cyp1a2-inh | 0.283 |
| Cyp1a2-sub | 0.095 |
| Cyp2c19-inh | 0.811 |
| Cyp2c19-sub | 0.553 |
| Cl | 7.498 |
| T12 | 0.053 |
| H-ht | 0.892 |
| Dili | 0.98 |
| Roa | 0.558 |
| Fdamdd | 0.789 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.838 |
| Bcf | 0.923 |
| Igc50 | 3.713 |
| Lc50 | 4.418 |
| Lc50dm | 5.611 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.129 |
| Nr-ahr | 0.297 |
| Nr-aromatase | 0.893 |
| Nr-er | 0.828 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.729 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.048 |
| Sr-mmp | 0.91 |
| Sr-p53 | 0.028 |
| Vol | 423.376 |
| Dense | 1.002 |
| Flex | 32 |
| Nstereo | 0.094 |
| Nongenotoxic carcinogenicity | 5 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.809 |
| Fsp3 | 4.346 |
| Mce-18 | 0.5 |
| Natural product-likeness | 113.667 |
| Alarm nmr | -0.896 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |