| General Information | |
|---|---|
| ZINC ID | ZINC000000826761 |
| Molecular Weight (Da) | 412 |
| SMILES | Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C21N2O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.351 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 2.739 |
| Activity (Ki) in nM | 1.2589 |
| Polar Surface Area (PSA) | 94.18 |
| 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 | 1.069 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.24 |
| Ilogp | 2.81 |
| Xlogp3 | 2.74 |
| Wlogp | 3.48 |
| Mlogp | 1.8 |
| Silicos-it log p | 2.65 |
| Consensus log p | 2.7 |
| Esol log s | -4.2 |
| Esol solubility (mg/ml) | 0.0259 |
| Esol solubility (mol/l) | 0.0000628 |
| Esol class | Moderately |
| Ali log s | -4.37 |
| Ali solubility (mg/ml) | 0.0175 |
| Ali solubility (mol/l) | 0.0000424 |
| Ali class | Moderately |
| Silicos-it logsw | -6.32 |
| Silicos-it solubility (mg/ml) | 0.000199 |
| Silicos-it solubility (mol/l) | 0.00000048 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.87 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.56 |
| Logd | 2.951 |
| Logp | 3.192 |
| F (20%) | 0.363 |
| F (30%) | 0.033 |
| Mdck | - |
| Ppb | 97.81% |
| Vdss | 0.561 |
| Fu | 2.61% |
| Cyp1a2-inh | 0.287 |
| Cyp1a2-sub | 0.085 |
| Cyp2c19-inh | 0.866 |
| Cyp2c19-sub | 0.153 |
| Cl | 6.377 |
| T12 | 0.412 |
| H-ht | 0.344 |
| Dili | 0.986 |
| Roa | 0.137 |
| Fdamdd | 0.22 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.192 |
| Bcf | 0.648 |
| Igc50 | 4.041 |
| Lc50 | 4.93 |
| Lc50dm | 4.323 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.469 |
| Nr-aromatase | 0.919 |
| Nr-er | 0.435 |
| Nr-er-lbd | 0.038 |
| Nr-ppar-gamma | 0.862 |
| Sr-are | 0.813 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.39 |
| Sr-mmp | 0.721 |
| Sr-p53 | 0.133 |
| Vol | 398.272 |
| Dense | 1.035 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.484 |
| Synth | 2.202 |
| Fsp3 | 0.238 |
| Mce-18 | 53.077 |
| Natural product-likeness | -1.719 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |