| General Information | |
|---|---|
| ZINC ID | ZINC000095592802 |
| Molecular Weight (Da) | 409 |
| SMILES | O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(CCN2CCOCC2)c2ccccc12 |
| Molecular Formula | C24N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.011 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 2.952 |
| Activity (Ki) in nM | 6.7608 |
| Polar Surface Area (PSA) | 59.39 |
| 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 | 0.957 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.67 |
| Xlogp3 | 3.45 |
| Wlogp | 2.69 |
| Mlogp | 2.72 |
| Silicos-it log p | 2.85 |
| Consensus log p | 3.07 |
| Esol log s | -4.37 |
| Esol solubility (mg/ml) | 0.0173 |
| Esol solubility (mol/l) | 0.0000424 |
| Esol class | Moderately |
| Ali log s | -4.38 |
| Ali solubility (mg/ml) | 0.0171 |
| Ali solubility (mol/l) | 0.0000418 |
| Ali class | Moderately |
| Silicos-it logsw | -5.06 |
| Silicos-it solubility (mg/ml) | 0.00354 |
| Silicos-it solubility (mol/l) | 0.00000867 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.34 |
| 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 | 1 |
| Synthetic accessibility | 5.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.019 |
| Logd | 3.947 |
| Logp | 3.88 |
| F (20%) | 0.003 |
| F (30%) | 0.038 |
| Mdck | - |
| Ppb | 87.96% |
| Vdss | 1.765 |
| Fu | 10.94% |
| Cyp1a2-inh | 0.061 |
| Cyp1a2-sub | 0.176 |
| Cyp2c19-inh | 0.709 |
| Cyp2c19-sub | 0.318 |
| Cl | 9.683 |
| T12 | 0.011 |
| H-ht | 0.623 |
| Dili | 0.087 |
| Roa | 0.957 |
| Fdamdd | 0.816 |
| Skinsen | 0.083 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.68 |
| Bcf | 0.954 |
| Igc50 | 2.928 |
| Lc50 | 4.107 |
| Lc50dm | 5.112 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.1 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.304 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.628 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.159 |
| Sr-mmp | 0.277 |
| Sr-p53 | 0.129 |
| Vol | 420.707 |
| Dense | 0.97 |
| Flex | 0.207 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.826 |
| Synth | 3.682 |
| Fsp3 | 0.667 |
| Mce-18 | 81 |
| Natural product-likeness | -1.526 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |