| General Information | |
|---|---|
| ZINC ID | ZINC000299869054 |
| Molecular Weight (Da) | 435 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)N3CCCc4ccccc4C3)c(O)nc12 |
| Molecular Formula | C26N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.284 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.571 |
| Activity (Ki) in nM | 117.49 |
| Polar Surface Area (PSA) | 71.89 |
| 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 | 1.00382268 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.77 |
| Xlogp3 | 5.8 |
| Wlogp | 4.57 |
| Mlogp | 3.26 |
| Silicos-it log p | 5.14 |
| Consensus log p | 4.51 |
| Esol log s | -6.03 |
| Esol solubility (mg/ml) | 4.05E-04 |
| Esol solubility (mol/l) | 9.33E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.08 |
| Ali solubility (mg/ml) | 3.62E-05 |
| Ali solubility (mol/l) | 8.33E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.8 |
| Silicos-it solubility (mg/ml) | 6.86E-06 |
| Silicos-it solubility (mol/l) | 1.58E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.83 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.979 |
| Logd | 3.965 |
| Logp | 4.925 |
| F (20%) | 0.058 |
| F (30%) | 0.014 |
| Mdck | 1.83E-05 |
| Ppb | 0.991 |
| Vdss | 0.339 |
| Fu | 0.0082 |
| Cyp1a2-inh | 0.743 |
| Cyp1a2-sub | 0.905 |
| Cyp2c19-inh | 0.913 |
| Cyp2c19-sub | 0.103 |
| Cl | 4.585 |
| T12 | 0.291 |
| H-ht | 0.198 |
| Dili | 0.89 |
| Roa | 0.108 |
| Fdamdd | 0.191 |
| Skinsen | 0.129 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.08 |
| Bcf | 1.243 |
| Igc50 | 4.258 |
| Lc50 | 5.195 |
| Lc50dm | 5.03 |
| Nr-ar | 0.047 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.639 |
| Nr-aromatase | 0.821 |
| Nr-er | 0.203 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.368 |
| Sr-are | 0.645 |
| Sr-atad5 | 0.083 |
| Sr-hse | 0.41 |
| Sr-mmp | 0.513 |
| Sr-p53 | 0.29 |
| Vol | 457.453 |
| Dense | 0.949 |
| Flex | 25 |
| Nstereo | 0.32 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.548 |
| Fsp3 | 2.388 |
| Mce-18 | 0.385 |
| Natural product-likeness | 48.889 |
| Alarm nmr | -0.833 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |