| General Information | |
|---|---|
| ZINC ID | ZINC000040879977 |
| Molecular Weight (Da) | 532 |
| SMILES | CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccccc2)cc1)Cc1ccccc1 |
| Molecular Formula | C36N1O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 160.527 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 40 |
| LogP | 8.974 |
| Activity (Ki) in nM | 323.594 |
| Polar Surface Area (PSA) | 42.68 |
| 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 | 1.31052041 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.25 |
| Ilogp | 5.84 |
| Xlogp3 | 8.8 |
| Wlogp | 8.64 |
| Mlogp | 4.79 |
| Silicos-it log p | 8.87 |
| Consensus log p | 7.39 |
| Esol log s | -8.26 |
| Esol solubility (mg/ml) | 0.00000295 |
| Esol solubility (mol/l) | 5.55E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.58 |
| Ali solubility (mg/ml) | 0.00000014 |
| Ali solubility (mol/l) | 2.63E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -13.27 |
| Silicos-it solubility (mg/ml) | 2.84E-11 |
| Silicos-it solubility (mol/l) | 5.33E-14 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.3 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.083 |
| Logd | 5.299 |
| Logp | 7.586 |
| F (20%) | 0.989 |
| F (30%) | 0.946 |
| Mdck | - |
| Ppb | 100.95% |
| Vdss | 1.806 |
| Fu | 0.31% |
| Cyp1a2-inh | 0.419 |
| Cyp1a2-sub | 0.286 |
| Cyp2c19-inh | 0.608 |
| Cyp2c19-sub | 0.073 |
| Cl | 8.707 |
| T12 | 0.006 |
| H-ht | 0.857 |
| Dili | 0.976 |
| Roa | 0.129 |
| Fdamdd | 0.129 |
| Skinsen | 0.581 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.226 |
| Bcf | 1.1 |
| Igc50 | 5.873 |
| Lc50 | 6.942 |
| Lc50dm | 6.694 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.388 |
| Nr-aromatase | 0.806 |
| Nr-er | 0.797 |
| Nr-er-lbd | 0.035 |
| Nr-ppar-gamma | 0.031 |
| Sr-are | 0.805 |
| Sr-atad5 | 0.262 |
| Sr-hse | 0.169 |
| Sr-mmp | 0.856 |
| Sr-p53 | 0.316 |
| Vol | 588.887 |
| Dense | 0.902 |
| Flex | 0.483 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.106 |
| Synth | 2.336 |
| Fsp3 | 0.25 |
| Mce-18 | 25 |
| Natural product-likeness | -0.399 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |