| General Information | |
|---|---|
| ZINC ID | ZINC000082154146 |
| Molecular Weight (Da) | 501 |
| SMILES | COCCCNc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1 |
| Molecular Formula | C26N4O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.908 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 35 |
| LogP | 3.967 |
| Activity (Ki) in nM | 0.794 |
| Polar Surface Area (PSA) | 103.72 |
| 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 | 0.85069274 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.54 |
| Ilogp | 3.68 |
| Xlogp3 | 3.93 |
| Wlogp | 5.33 |
| Mlogp | 2.44 |
| Silicos-it log p | 3.93 |
| Consensus log p | 3.86 |
| Esol log s | -5.08 |
| Esol solubility (mg/ml) | 0.00419 |
| Esol solubility (mol/l) | 0.00000837 |
| Esol class | Moderately |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 0.00078 |
| Ali solubility (mol/l) | 0.00000156 |
| Ali class | Moderately |
| Silicos-it logsw | -7.88 |
| Silicos-it solubility (mg/ml) | 0.00000655 |
| Silicos-it solubility (mol/l) | 1.31E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.56 |
| Lipinski number of violations | 1 |
| 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 | 4.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.64 |
| Logd | 2.962 |
| Logp | 3.119 |
| F (20%) | 0.449 |
| F (30%) | 0.016 |
| Mdck | 1.59E-05 |
| Ppb | 0.5965 |
| Vdss | 1.025 |
| Fu | 0.4279 |
| Cyp1a2-inh | 0.066 |
| Cyp1a2-sub | 0.489 |
| Cyp2c19-inh | 0.622 |
| Cyp2c19-sub | 0.166 |
| Cl | 3.662 |
| T12 | 0.046 |
| H-ht | 0.899 |
| Dili | 0.957 |
| Roa | 0.105 |
| Fdamdd | 0.964 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.483 |
| Bcf | 0.227 |
| Igc50 | 2.842 |
| Lc50 | 3.076 |
| Lc50dm | 4.242 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.106 |
| Nr-aromatase | 0.97 |
| Nr-er | 0.48 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.839 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.794 |
| Sr-p53 | 0.015 |
| Vol | 503.228 |
| Dense | 0.994 |
| Flex | 0.36 |
| 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 | 0.474 |
| Synth | 3.266 |
| Fsp3 | 0.538 |
| Mce-18 | 58.5 |
| Natural product-likeness | -1.204 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |