| General Information | |
|---|---|
| ZINC ID | ZINC000000837473 |
| Molecular Weight (Da) | 396 |
| SMILES | O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCC2)c1 |
| Molecular Formula | C21N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.377 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.482 |
| Activity (Ki) in nM | 15.8489 |
| 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 | 1.005 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.16 |
| Xlogp3 | 3.59 |
| Wlogp | 4.33 |
| Mlogp | 2.6 |
| Silicos-it log p | 2.77 |
| Consensus log p | 3.29 |
| Esol log s | -4.65 |
| Esol solubility (mg/ml) | 0.00882 |
| Esol solubility (mol/l) | 0.0000223 |
| Esol class | Moderately |
| Ali log s | -5.06 |
| Ali solubility (mg/ml) | 0.00345 |
| Ali solubility (mol/l) | 0.0000087 |
| Ali class | Moderately |
| Silicos-it logsw | -6.48 |
| Silicos-it solubility (mg/ml) | 0.000131 |
| Silicos-it solubility (mol/l) | 0.00000033 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.17 |
| 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 | 2.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.673 |
| Logd | 3.515 |
| Logp | 3.861 |
| F (20%) | 0.302 |
| F (30%) | 0.025 |
| Mdck | - |
| Ppb | 97.75% |
| Vdss | 0.633 |
| Fu | 2.65% |
| Cyp1a2-inh | 0.655 |
| Cyp1a2-sub | 0.313 |
| Cyp2c19-inh | 0.852 |
| Cyp2c19-sub | 0.108 |
| Cl | 4.866 |
| T12 | 0.244 |
| H-ht | 0.625 |
| Dili | 0.982 |
| Roa | 0.051 |
| Fdamdd | 0.306 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.814 |
| Bcf | 0.679 |
| Igc50 | 4.765 |
| Lc50 | 5.345 |
| Lc50dm | 4.382 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.551 |
| Nr-aromatase | 0.826 |
| Nr-er | 0.394 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.94 |
| Sr-are | 0.817 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.821 |
| Sr-mmp | 0.894 |
| Sr-p53 | 0.122 |
| Vol | 389.482 |
| Dense | 1.017 |
| 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 | - |
| Toxicophores | 1 |
| Qed | 0.497 |
| Synth | 2.067 |
| Fsp3 | 0.238 |
| Mce-18 | 52.462 |
| Natural product-likeness | -1.543 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |