| General Information | |
|---|---|
| ZINC ID | ZINC000049051560 |
| Molecular Weight (Da) | 430 |
| SMILES | O=C(NC1CCCCC1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2F)CC1 |
| Molecular Formula | C24Cl1F1N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.211 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 6.176 |
| Activity (Ki) in nM | 524.807 |
| Polar Surface Area (PSA) | 35.58 |
| 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 | 1.001 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.33 |
| Xlogp3 | 5.09 |
| Wlogp | 4.56 |
| Mlogp | 4.59 |
| Silicos-it log p | 4.44 |
| Consensus log p | 4.6 |
| Esol log s | -5.61 |
| Esol solubility (mg/ml) | 0.00105 |
| Esol solubility (mol/l) | 0.00000244 |
| Esol class | Moderately |
| Ali log s | -5.58 |
| Ali solubility (mg/ml) | 0.00113 |
| Ali solubility (mol/l) | 0.00000263 |
| Ali class | Moderately |
| Silicos-it logsw | -6.97 |
| Silicos-it solubility (mg/ml) | 0.000046 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.31 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.02 |
| Logd | 4.51 |
| Logp | 5.103 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | 1.75E-05 |
| Ppb | 0.9614 |
| Vdss | 1.956 |
| Fu | 0.0118 |
| Cyp1a2-inh | 0.149 |
| Cyp1a2-sub | 0.777 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.871 |
| Cl | 4.509 |
| T12 | 0.045 |
| H-ht | 0.935 |
| Dili | 0.352 |
| Roa | 0.108 |
| Fdamdd | 0.854 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.873 |
| Bcf | 0.824 |
| Igc50 | 4.374 |
| Lc50 | 5.62 |
| Lc50dm | 4.061 |
| Nr-ar | 0.08 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.695 |
| Nr-aromatase | 0.025 |
| Nr-er | 0.302 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.567 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.045 |
| Sr-mmp | 0.683 |
| Sr-p53 | 0.8 |
| Vol | 434.038 |
| Dense | 0.989 |
| Flex | 0.24 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.722 |
| Synth | 2.637 |
| Fsp3 | 0.458 |
| Mce-18 | 75 |
| Natural product-likeness | -1.617 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |