| General Information | |
|---|---|
| ZINC ID | ZINC000073389299 |
| Molecular Weight (Da) | 486 |
| SMILES | COCCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1 |
| Molecular Formula | C26N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.196 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 4.273 |
| Activity (Ki) in nM | 1.096 |
| 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 | 0.88059282 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.54 |
| Ilogp | 3.96 |
| Xlogp3 | 3.91 |
| Wlogp | 5.65 |
| Mlogp | 2.56 |
| Silicos-it log p | 4.71 |
| Consensus log p | 4.16 |
| Esol log s | -5.05 |
| Esol solubility (mg/ml) | 4.36E-03 |
| Esol solubility (mol/l) | 8.98E-06 |
| Esol class | Moderately |
| Ali log s | -5.53 |
| Ali solubility (mg/ml) | 1.42E-03 |
| Ali solubility (mol/l) | 2.92E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.85 |
| Silicos-it solubility (mg/ml) | 6.89E-06 |
| Silicos-it solubility (mol/l) | 1.42E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.49 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| 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 | 3 |
| Synthetic accessibility | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.778 |
| Logd | 3.047 |
| Logp | 3.256 |
| F (20%) | 0.02 |
| F (30%) | 0.045 |
| Mdck | 2.64E-05 |
| Ppb | 0.9047 |
| Vdss | 0.93 |
| Fu | 0.0772 |
| Cyp1a2-inh | 0.058 |
| Cyp1a2-sub | 0.508 |
| Cyp2c19-inh | 0.63 |
| Cyp2c19-sub | 0.525 |
| Cl | 2.389 |
| T12 | 0.049 |
| H-ht | 0.843 |
| Dili | 0.964 |
| Roa | 0.079 |
| Fdamdd | 0.961 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.094 |
| Bcf | 0.591 |
| Igc50 | 3.423 |
| Lc50 | 3.212 |
| Lc50dm | 4.092 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.055 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.455 |
| Nr-er-lbd | 0.051 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.844 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.043 |
| Sr-mmp | 0.825 |
| Sr-p53 | 0.015 |
| Vol | 492.231 |
| Dense | 0.986 |
| Flex | 24 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.435 |
| Fsp3 | 2.838 |
| Mce-18 | 0.538 |
| Natural product-likeness | 58.5 |
| Alarm nmr | -1.231 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |