| General Information | |
|---|---|
| ZINC ID | ZINC000019834645 |
| Molecular Weight (Da) | 363 |
| SMILES | O=C(C1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 |
| Molecular Formula | C24N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.407 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.859 |
| Activity (Ki) in nM | 3019.952 |
| Polar Surface Area (PSA) | 23.55 |
| 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 | 0.8234772 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.86 |
| Xlogp3 | 4.81 |
| Wlogp | 3.41 |
| Mlogp | 3.78 |
| Silicos-it log p | 4.19 |
| Consensus log p | 4.01 |
| Esol log s | -5.12 |
| Esol solubility (mg/ml) | 0.00277 |
| Esol solubility (mol/l) | 0.00000764 |
| Esol class | Moderately |
| Ali log s | -5.04 |
| Ali solubility (mg/ml) | 0.00333 |
| Ali solubility (mol/l) | 0.00000918 |
| Ali class | Moderately |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 0.000301 |
| Silicos-it solubility (mol/l) | 0.00000083 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.1 |
| 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 | 2.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.551 |
| Logd | 4.26 |
| Logp | 4.633 |
| F (20%) | 0.458 |
| F (30%) | 0.039 |
| Mdck | 1.16E-05 |
| Ppb | 0.948 |
| Vdss | 1.715 |
| Fu | 0.0324 |
| Cyp1a2-inh | 0.067 |
| Cyp1a2-sub | 0.539 |
| Cyp2c19-inh | 0.845 |
| Cyp2c19-sub | 0.712 |
| Cl | 4.207 |
| T12 | 0.05 |
| H-ht | 0.672 |
| Dili | 0.035 |
| Roa | 0.068 |
| Fdamdd | 0.522 |
| Skinsen | 0.581 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.869 |
| Bcf | 1.904 |
| Igc50 | 4.513 |
| Lc50 | 4.648 |
| Lc50dm | 3.812 |
| Nr-ar | 0.59 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.013 |
| Nr-aromatase | 0.214 |
| Nr-er | 0.246 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.581 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.711 |
| Sr-mmp | 0.29 |
| Sr-p53 | 0.373 |
| Vol | 401.763 |
| Dense | 0.902 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.799 |
| Synth | 1.909 |
| Fsp3 | 0.458 |
| Mce-18 | 48.857 |
| Natural product-likeness | -1.061 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |