| General Information | |
|---|---|
| ZINC ID | ZINC000001509872 |
| Molecular Weight (Da) | 410 |
| SMILES | Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1 |
| Molecular Formula | C22N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.418 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.969 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 84.95 |
| 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 | 1.077 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.33 |
| Xlogp3 | 3.96 |
| Wlogp | 4.64 |
| Mlogp | 2.82 |
| Silicos-it log p | 3.29 |
| Consensus log p | 3.6 |
| Esol log s | -4.96 |
| Esol solubility (mg/ml) | 0.00452 |
| Esol solubility (mol/l) | 0.000011 |
| Esol class | Moderately |
| Ali log s | -5.44 |
| Ali solubility (mg/ml) | 0.00148 |
| Ali solubility (mol/l) | 0.00000359 |
| Ali class | Moderately |
| Silicos-it logsw | -6.86 |
| Silicos-it solubility (mg/ml) | 0.0000572 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.99 |
| 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 | 2 |
| Synthetic accessibility | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.622 |
| Logd | 3.687 |
| Logp | 4.305 |
| F (20%) | 0.442 |
| F (30%) | 0.012 |
| Mdck | 1.97E-05 |
| Ppb | 0.983 |
| Vdss | 0.665 |
| Fu | 0.0186 |
| Cyp1a2-inh | 0.571 |
| Cyp1a2-sub | 0.631 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.173 |
| Cl | 3.795 |
| T12 | 0.265 |
| H-ht | 0.128 |
| Dili | 0.976 |
| Roa | 0.111 |
| Fdamdd | 0.634 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.815 |
| Bcf | 0.755 |
| Igc50 | 4.902 |
| Lc50 | 5.478 |
| Lc50dm | 4.682 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.461 |
| Nr-aromatase | 0.925 |
| Nr-er | 0.368 |
| Nr-er-lbd | 0.036 |
| Nr-ppar-gamma | 0.914 |
| Sr-are | 0.83 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.772 |
| Sr-mmp | 0.893 |
| Sr-p53 | 0.3 |
| Vol | 406.778 |
| Dense | 1.008 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.481 |
| Synth | 2.142 |
| Fsp3 | 0.273 |
| Mce-18 | 54.214 |
| Natural product-likeness | -1.586 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |