| General Information | |
|---|---|
| ZINC ID | ZINC000299859389 |
| Molecular Weight (Da) | 426 |
| SMILES | CC1(C)Oc2cc(C34C[C@H]5C[C@@H](CC(C(N)=O)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 |
| Molecular Formula | C26N1O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.115 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 31 |
| LogP | 3.635 |
| Activity (Ki) in nM | 338.844 |
| Polar Surface Area (PSA) | 92.78 |
| 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 | 0.71537995 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.15 |
| Xlogp3 | 3.76 |
| Wlogp | 4.13 |
| Mlogp | 3.3 |
| Silicos-it log p | 3.78 |
| Consensus log p | 3.62 |
| Esol log s | -4.86 |
| Esol solubility (mg/ml) | 0.00589 |
| Esol solubility (mol/l) | 0.0000139 |
| Esol class | Moderately |
| Ali log s | -5.4 |
| Ali solubility (mg/ml) | 0.00169 |
| Ali solubility (mol/l) | 0.00000397 |
| Ali class | Moderately |
| Silicos-it logsw | -4.77 |
| Silicos-it solubility (mg/ml) | 0.00719 |
| Silicos-it solubility (mol/l) | 0.0000169 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.23 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 6.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.216 |
| Logd | 4.023 |
| Logp | 5.193 |
| F (20%) | 0.003 |
| F (30%) | 0.016 |
| Mdck | 5.15E-06 |
| Ppb | 0.9258 |
| Vdss | 1.812 |
| Fu | 0.1 |
| Cyp1a2-inh | 0.037 |
| Cyp1a2-sub | 0.667 |
| Cyp2c19-inh | 0.433 |
| Cyp2c19-sub | 0.697 |
| Cl | 3.729 |
| T12 | 0.17 |
| H-ht | 0.776 |
| Dili | 0.034 |
| Roa | 0.62 |
| Fdamdd | 0.975 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.94 |
| Bcf | 0.555 |
| Igc50 | 4.017 |
| Lc50 | 5.761 |
| Lc50dm | 4.689 |
| Nr-ar | 0.393 |
| Nr-ar-lbd | 0.317 |
| Nr-ahr | 0.704 |
| Nr-aromatase | 0.525 |
| Nr-er | 0.463 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.233 |
| Sr-are | 0.6 |
| Sr-atad5 | 0.042 |
| Sr-hse | 0.803 |
| Sr-mmp | 0.861 |
| Sr-p53 | 0.922 |
| Vol | 442.525 |
| Dense | 0.961 |
| Flex | 0.069 |
| Nstereo | 5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.664 |
| Synth | 5.459 |
| Fsp3 | 0.731 |
| Mce-18 | 138.956 |
| Natural product-likeness | 1.286 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |