| General Information | |
|---|---|
| ZINC ID | ZINC000000806196 |
| Molecular Weight (Da) | 428 |
| SMILES | COc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C21N2O6S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.773 |
| HBA | 7 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 2.237 |
| Activity (Ki) in nM | 39.8107 |
| Polar Surface Area (PSA) | 103.41 |
| 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 | 0.998 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.24 |
| Ilogp | 2.92 |
| Xlogp3 | 2.35 |
| Wlogp | 3.18 |
| Mlogp | 1.28 |
| Silicos-it log p | 2.19 |
| Consensus log p | 2.38 |
| Esol log s | -3.98 |
| Esol solubility (mg/ml) | 0.0453 |
| Esol solubility (mol/l) | 0.000106 |
| Esol class | Soluble |
| Ali log s | -4.16 |
| Ali solubility (mg/ml) | 0.0295 |
| Ali solubility (mol/l) | 0.000069 |
| Ali class | Moderately |
| Silicos-it logsw | -6.04 |
| Silicos-it solubility (mg/ml) | 0.000389 |
| Silicos-it solubility (mol/l) | 0.0000009 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.25 |
| 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 | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.463 |
| Logd | 2.514 |
| Logp | 2.584 |
| F (20%) | 0.784 |
| F (30%) | 0.025 |
| Mdck | - |
| Ppb | 97.71% |
| Vdss | 0.522 |
| Fu | 2.51% |
| Cyp1a2-inh | 0.222 |
| Cyp1a2-sub | 0.118 |
| Cyp2c19-inh | 0.847 |
| Cyp2c19-sub | 0.182 |
| Cl | 7.724 |
| T12 | 0.551 |
| H-ht | 0.24 |
| Dili | 0.985 |
| Roa | 0.079 |
| Fdamdd | 0.29 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.17 |
| Bcf | 0.687 |
| Igc50 | 3.89 |
| Lc50 | 4.847 |
| Lc50dm | 4.35 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.04 |
| Nr-ahr | 0.421 |
| Nr-aromatase | 0.861 |
| Nr-er | 0.418 |
| Nr-er-lbd | 0.039 |
| Nr-ppar-gamma | 0.818 |
| Sr-are | 0.801 |
| Sr-atad5 | 0.038 |
| Sr-hse | 0.305 |
| Sr-mmp | 0.596 |
| Sr-p53 | 0.24 |
| Vol | 407.062 |
| Dense | 1.052 |
| Flex | 0.231 |
| 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 | 0.455 |
| Synth | 2.214 |
| Fsp3 | 0.238 |
| Mce-18 | 53.077 |
| Natural product-likeness | -1.585 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |