| General Information | |
|---|---|
| ZINC ID | ZINC000299864496 |
| Molecular Weight (Da) | 456 |
| SMILES | COC(=O)NC12C[C@H]3C[C@@H](C1)CC(c1cc(O)c4c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]41)(C3)C2 |
| Molecular Formula | C27N1O5 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.384 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 33 |
| LogP | 4.297 |
| Activity (Ki) in nM | 1.5849 |
| Polar Surface Area (PSA) | 88.02 |
| 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 | 0.662 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 3.8 |
| Xlogp3 | 4.66 |
| Wlogp | 4.75 |
| Mlogp | 3.5 |
| Silicos-it log p | 3.78 |
| Consensus log p | 4.1 |
| Esol log s | -5.47 |
| Esol solubility (mg/ml) | 0.00154 |
| Esol solubility (mol/l) | 0.00000338 |
| Esol class | Moderately |
| Ali log s | -6.24 |
| Ali solubility (mg/ml) | 0.000265 |
| Ali solubility (mol/l) | 0.00000058 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.28 |
| Silicos-it solubility (mg/ml) | 0.00239 |
| Silicos-it solubility (mol/l) | 0.00000524 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| 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 | 6.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.985 |
| Logd | 4.36 |
| Logp | 5.683 |
| F (20%) | 0.004 |
| F (30%) | 0.083 |
| Mdck | - |
| Ppb | 92.09% |
| Vdss | 1.504 |
| Fu | 8.35% |
| Cyp1a2-inh | 0.028 |
| Cyp1a2-sub | 0.883 |
| Cyp2c19-inh | 0.219 |
| Cyp2c19-sub | 0.874 |
| Cl | 3.333 |
| T12 | 0.176 |
| H-ht | 0.913 |
| Dili | 0.118 |
| Roa | 0.293 |
| Fdamdd | 0.988 |
| Skinsen | 0.288 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.886 |
| Bcf | 0.316 |
| Igc50 | 4.234 |
| Lc50 | 5.495 |
| Lc50dm | 5.457 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.859 |
| Nr-aromatase | 0.254 |
| Nr-er | 0.323 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.547 |
| Sr-atad5 | 0.721 |
| Sr-hse | 0.92 |
| Sr-mmp | 0.862 |
| Sr-p53 | 0.933 |
| Vol | 468.611 |
| Dense | 0.972 |
| Flex | 0.138 |
| Nstereo | 7 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.599 |
| Synth | 5.677 |
| Fsp3 | 0.741 |
| Mce-18 | 137.766 |
| Natural product-likeness | 1.104 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |