| General Information | |
|---|---|
| ZINC ID | ZINC000003947702 |
| Molecular Weight (Da) | 463 |
| SMILES | CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCCN2C)cc1 |
| Molecular Formula | C28N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.071 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 4.995 |
| Activity (Ki) in nM | 2.291 |
| Polar Surface Area (PSA) | 50.6 |
| 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 | 0.72601193 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.54 |
| Xlogp3 | 4.81 |
| Wlogp | 4.61 |
| Mlogp | 3.42 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.42 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 0.00182 |
| Esol solubility (mol/l) | 0.00000393 |
| Esol class | Moderately |
| Ali log s | -5.61 |
| Ali solubility (mg/ml) | 0.00115 |
| Ali solubility (mol/l) | 0.00000248 |
| Ali class | Moderately |
| Silicos-it logsw | -7.56 |
| Silicos-it solubility (mg/ml) | 0.0000128 |
| Silicos-it solubility (mol/l) | 2.77E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.71 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.526 |
| Logd | 3.235 |
| Logp | 4.205 |
| F (20%) | 0.013 |
| F (30%) | 0.043 |
| Mdck | 1.15E-05 |
| Ppb | 0.6991 |
| Vdss | 2.1 |
| Fu | 0.1735 |
| Cyp1a2-inh | 0.088 |
| Cyp1a2-sub | 0.837 |
| Cyp2c19-inh | 0.419 |
| Cyp2c19-sub | 0.852 |
| Cl | 6.046 |
| T12 | 0.467 |
| H-ht | 0.768 |
| Dili | 0.632 |
| Roa | 0.247 |
| Fdamdd | 0.703 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.936 |
| Bcf | 1.729 |
| Igc50 | 4.549 |
| Lc50 | 5.739 |
| Lc50dm | 5.545 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.324 |
| Nr-aromatase | 0.022 |
| Nr-er | 0.172 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.309 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.029 |
| Sr-mmp | 0.239 |
| Sr-p53 | 0.544 |
| Vol | 499.094 |
| Dense | 0.926 |
| Flex | 0.435 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.449 |
| Synth | 2.9 |
| Fsp3 | 0.5 |
| Mce-18 | 74.476 |
| Natural product-likeness | -1.461 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |