| General Information | |
|---|---|
| ZINC ID | ZINC000096938378 |
| Molecular Weight (Da) | 377 |
| SMILES | O=C(c1ccc2c(c1)c1ccccc1n2CC1CCOCC1)N1CCCCC1 |
| Molecular Formula | C24N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.808 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 4.189 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 13 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.64 |
| Xlogp3 | 4.17 |
| Wlogp | 4.47 |
| Mlogp | 3.62 |
| Silicos-it log p | 4.32 |
| Consensus log p | 4.04 |
| Esol log s | -4.88 |
| Esol solubility (mg/ml) | 0.00495 |
| Esol solubility (mol/l) | 0.0000132 |
| Esol class | Moderately |
| Ali log s | -4.6 |
| Ali solubility (mg/ml) | 0.00941 |
| Ali solubility (mol/l) | 0.000025 |
| Ali class | Moderately |
| Silicos-it logsw | -6.05 |
| Silicos-it solubility (mg/ml) | 0.000336 |
| Silicos-it solubility (mol/l) | 0.00000089 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 2.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.788 |
| Logd | 3.317 |
| Logp | 4.513 |
| F (20%) | 0.108 |
| F (30%) | 0.64 |
| Mdck | 2.19E-05 |
| Ppb | 0.9468 |
| Vdss | 1.078 |
| Fu | 0.024 |
| Cyp1a2-inh | 0.673 |
| Cyp1a2-sub | 0.179 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.07 |
| Cl | 4.606 |
| T12 | 0.056 |
| H-ht | 0.957 |
| Dili | 0.599 |
| Roa | 0.678 |
| Fdamdd | 0.902 |
| Skinsen | 0.356 |
| Ec | 0.003 |
| Ei | 0.066 |
| Respiratory | 0.865 |
| Bcf | 2.373 |
| Igc50 | 4.693 |
| Lc50 | 4.886 |
| Lc50dm | 5.276 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.633 |
| Nr-aromatase | 0.882 |
| Nr-er | 0.334 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.021 |
| Sr-are | 0.592 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.621 |
| Sr-mmp | 0.542 |
| Sr-p53 | 0.496 |
| Vol | 401.997 |
| Dense | 0.936 |
| Flex | 0.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.655 |
| Synth | 2.205 |
| Fsp3 | 0.458 |
| Mce-18 | 61.714 |
| Natural product-likeness | -1.051 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |