| General Information | |
|---|---|
| ZINC ID | ZINC000029048023 |
| Molecular Weight (Da) | 458 |
| SMILES | CCOc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1 |
| Molecular Formula | C24N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.017 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 4.559 |
| Activity (Ki) in nM | 1288.25 |
| Polar Surface Area (PSA) | 91.69 |
| 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 | 0.90046399 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.62 |
| Xlogp3 | 4.07 |
| Wlogp | 5.47 |
| Mlogp | 2.82 |
| Silicos-it log p | 3.9 |
| Consensus log p | 3.98 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 0.00342 |
| Esol solubility (mol/l) | 0.00000748 |
| Esol class | Moderately |
| Ali log s | -5.7 |
| Ali solubility (mg/ml) | 0.000913 |
| Ali solubility (mol/l) | 0.00000199 |
| Ali class | Moderately |
| Silicos-it logsw | -7.07 |
| Silicos-it solubility (mg/ml) | 0.0000391 |
| Silicos-it solubility (mol/l) | 8.55E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.2 |
| 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 | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.776 |
| Logd | 3.39 |
| Logp | 3.993 |
| F (20%) | 0.01 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 95.12% |
| Vdss | 0.846 |
| Fu | 4.25% |
| Cyp1a2-inh | 0.152 |
| Cyp1a2-sub | 0.362 |
| Cyp2c19-inh | 0.877 |
| Cyp2c19-sub | 0.673 |
| Cl | 2.271 |
| T12 | 0.023 |
| H-ht | 0.683 |
| Dili | 0.98 |
| Roa | 0.053 |
| Fdamdd | 0.956 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.179 |
| Bcf | 0.815 |
| Igc50 | 3.546 |
| Lc50 | 3.541 |
| Lc50dm | 4.167 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.111 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.442 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.797 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.698 |
| Sr-p53 | 0.006 |
| Vol | 457.639 |
| Dense | 0.999 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.546 |
| Synth | 2.774 |
| Fsp3 | 0.5 |
| Mce-18 | 59.222 |
| Natural product-likeness | -1.501 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |