| General Information | |
|---|---|
| ZINC ID | ZINC000169304939 |
| Molecular Weight (Da) | 399 |
| SMILES | Cc1ccc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@@]2(C)C3)cc1CC(=O)N1CCOCC1 |
| Molecular Formula | C24N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.473 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 3.129 |
| Activity (Ki) in nM | 3890.45 |
| Polar Surface Area (PSA) | 58.64 |
| 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 | 0.91637849 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 0 |
| Xlogp3 | 3.55 |
| Wlogp | 2.96 |
| Mlogp | 2.94 |
| Silicos-it log p | 4.41 |
| Consensus log p | 2.77 |
| Esol log s | -4.3 |
| Esol solubility (mg/ml) | 0.0198 |
| Esol solubility (mol/l) | 0.0000496 |
| Esol class | Moderately |
| Ali log s | -4.47 |
| Ali solubility (mg/ml) | 0.0136 |
| Ali solubility (mol/l) | 0.0000342 |
| Ali class | Moderately |
| Silicos-it logsw | -5.86 |
| Silicos-it solubility (mg/ml) | 0.000545 |
| Silicos-it solubility (mol/l) | 0.00000137 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.21 |
| 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 | 4.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.426 |
| Logd | 3.246 |
| Logp | 3.989 |
| F (20%) | 0.067 |
| F (30%) | 0.239 |
| Mdck | - |
| Ppb | 56.51% |
| Vdss | 0.753 |
| Fu | 43.24% |
| Cyp1a2-inh | 0.021 |
| Cyp1a2-sub | 0.232 |
| Cyp2c19-inh | 0.529 |
| Cyp2c19-sub | 0.795 |
| Cl | 6.669 |
| T12 | 0.458 |
| H-ht | 0.178 |
| Dili | 0.165 |
| Roa | 0.798 |
| Fdamdd | 0.88 |
| Skinsen | 0.477 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.621 |
| Bcf | 0.449 |
| Igc50 | 2.323 |
| Lc50 | 2.918 |
| Lc50dm | 4.075 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.026 |
| Nr-aromatase | 0.255 |
| Nr-er | 0.354 |
| Nr-er-lbd | 0.071 |
| Nr-ppar-gamma | 0.669 |
| Sr-are | 0.498 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.291 |
| Sr-p53 | 0.145 |
| Vol | 424.616 |
| Dense | 0.938 |
| Flex | 0.273 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.846 |
| Synth | 4.158 |
| Fsp3 | 0.667 |
| Mce-18 | 92.3 |
| Natural product-likeness | -0.267 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |