| General Information | |
|---|---|
| ZINC ID | ZINC000013519832 |
| Molecular Weight (Da) | 441 |
| SMILES | COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)nn(CCN3CCOCC3)c12 |
| Molecular Formula | C25N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.757 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 3.261 |
| Activity (Ki) in nM | 1.995 |
| Polar Surface Area (PSA) | 68.62 |
| 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 | 0.792 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.61 |
| Xlogp3 | 3.72 |
| Wlogp | 2.94 |
| Mlogp | 2.39 |
| Silicos-it log p | 3.33 |
| Consensus log p | 3.4 |
| Esol log s | -4.66 |
| Esol solubility (mg/ml) | 0.00961 |
| Esol solubility (mol/l) | 0.0000218 |
| Esol class | Moderately |
| Ali log s | -4.85 |
| Ali solubility (mg/ml) | 0.00619 |
| Ali solubility (mol/l) | 0.000014 |
| Ali class | Moderately |
| Silicos-it logsw | -5.71 |
| Silicos-it solubility (mg/ml) | 0.000857 |
| Silicos-it solubility (mol/l) | 0.00000195 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.35 |
| 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 | 5.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.845 |
| Logd | 3.883 |
| Logp | 4.167 |
| F (20%) | 0.716 |
| F (30%) | 0.015 |
| Mdck | 2.20E-05 |
| Ppb | 0.8973 |
| Vdss | 1.363 |
| Fu | 0.0727 |
| Cyp1a2-inh | 0.044 |
| Cyp1a2-sub | 0.284 |
| Cyp2c19-inh | 0.633 |
| Cyp2c19-sub | 0.904 |
| Cl | 8.108 |
| T12 | 0.065 |
| H-ht | 0.39 |
| Dili | 0.278 |
| Roa | 0.757 |
| Fdamdd | 0.633 |
| Skinsen | 0.135 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.912 |
| Bcf | 0.872 |
| Igc50 | 3.24 |
| Lc50 | 4.545 |
| Lc50dm | 5.178 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.026 |
| Nr-ahr | 0.018 |
| Nr-aromatase | 0.564 |
| Nr-er | 0.227 |
| Nr-er-lbd | 0.118 |
| Nr-ppar-gamma | 0.307 |
| Sr-are | 0.609 |
| Sr-atad5 | 0.06 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.338 |
| Sr-p53 | 0.622 |
| Vol | 455.349 |
| Dense | 0.967 |
| Flex | 0.28 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.746 |
| Synth | 4.395 |
| Fsp3 | 0.68 |
| Mce-18 | 105.714 |
| Natural product-likeness | -0.475 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |