| General Information | |
|---|---|
| ZINC ID | ZINC000040894647 |
| Molecular Weight (Da) | 500 |
| SMILES | CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC23CC4CC(CC(C4)C2)C3)cc1 |
| Molecular Formula | C32N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 147.425 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 37 |
| LogP | 6.385 |
| Activity (Ki) in nM | 407.38 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0.80469465 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.56 |
| Ilogp | 4.68 |
| Xlogp3 | 6.77 |
| Wlogp | 6.72 |
| Mlogp | 5 |
| Silicos-it log p | 6.28 |
| Consensus log p | 5.89 |
| Esol log s | -6.84 |
| Esol solubility (mg/ml) | 0.0000717 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -7.57 |
| Ali solubility (mg/ml) | 0.0000134 |
| Ali solubility (mol/l) | 2.69E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.7 |
| Silicos-it solubility (mg/ml) | 0.00000099 |
| Silicos-it solubility (mol/l) | 1.99E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.54 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 4 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.67 |
| Logd | 4.8 |
| Logp | 6.441 |
| F (20%) | 0.003 |
| F (30%) | 0.057 |
| Mdck | - |
| Ppb | 94.75% |
| Vdss | 1.07 |
| Fu | 0.88% |
| Cyp1a2-inh | 0.119 |
| Cyp1a2-sub | 0.409 |
| Cyp2c19-inh | 0.788 |
| Cyp2c19-sub | 0.092 |
| Cl | 5.33 |
| T12 | 0.077 |
| H-ht | 0.594 |
| Dili | 0.1 |
| Roa | 0.161 |
| Fdamdd | 0.865 |
| Skinsen | 0.01 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.925 |
| Bcf | 3.177 |
| Igc50 | 4.975 |
| Lc50 | 6.128 |
| Lc50dm | 6.655 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.347 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.261 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.609 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.826 |
| Sr-mmp | 0.884 |
| Sr-p53 | 0.778 |
| Vol | 540.168 |
| Dense | 0.924 |
| Flex | 0.345 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.328 |
| Synth | 3.77 |
| Fsp3 | 0.562 |
| Mce-18 | 79.2 |
| Natural product-likeness | -1.287 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |