| General Information | |
|---|---|
| ZINC ID | ZINC000043178531 |
| Molecular Weight (Da) | 502 |
| SMILES | COCCCOc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1 |
| Molecular Formula | C26N3O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.178 |
| HBA | 7 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 35 |
| LogP | 4.141 |
| Activity (Ki) in nM | 0.501 |
| Polar Surface Area (PSA) | 100.92 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.87531685 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.54 |
| Ilogp | 4 |
| Xlogp3 | 3.92 |
| Wlogp | 5.48 |
| Mlogp | 2.44 |
| Silicos-it log p | 4.25 |
| Consensus log p | 4.02 |
| Esol log s | -5.08 |
| Esol solubility (mg/ml) | 0.0042 |
| Esol solubility (mol/l) | 0.00000838 |
| Esol class | Moderately |
| Ali log s | -5.74 |
| Ali solubility (mg/ml) | 0.000916 |
| Ali solubility (mol/l) | 0.00000183 |
| Ali class | Moderately |
| Silicos-it logsw | -7.57 |
| Silicos-it solubility (mg/ml) | 0.0000135 |
| Silicos-it solubility (mol/l) | 2.69E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.58 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 4.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.627 |
| Logd | 3.155 |
| Logp | 3.543 |
| F (20%) | 0.346 |
| F (30%) | 0.13 |
| Mdck | 2.59E-05 |
| Ppb | 0.929 |
| Vdss | 0.882 |
| Fu | 0.0756 |
| Cyp1a2-inh | 0.073 |
| Cyp1a2-sub | 0.469 |
| Cyp2c19-inh | 0.659 |
| Cyp2c19-sub | 0.653 |
| Cl | 2.81 |
| T12 | 0.023 |
| H-ht | 0.734 |
| Dili | 0.978 |
| Roa | 0.04 |
| Fdamdd | 0.954 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.12 |
| Bcf | 0.793 |
| Igc50 | 3.092 |
| Lc50 | 3.362 |
| Lc50dm | 4.087 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.113 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.499 |
| Nr-er-lbd | 0.036 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.853 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.755 |
| Sr-p53 | 0.018 |
| Vol | 501.021 |
| Dense | 1 |
| Flex | 0.417 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.401 |
| Synth | 2.858 |
| Fsp3 | 0.538 |
| Mce-18 | 58.5 |
| Natural product-likeness | -1.363 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |