| General Information | |
|---|---|
| ZINC ID | ZINC000049113441 |
| Molecular Weight (Da) | 430 |
| SMILES | O=C(NC1CCCCC1)N1CCN([C@H](c2ccccc2)c2ccc(F)cc2Cl)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 | 1288.25 |
| 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 | 1.123 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.25 |
| Xlogp3 | 5.09 |
| Wlogp | 4.56 |
| Mlogp | 4.59 |
| Silicos-it log p | 4.44 |
| Consensus log p | 4.59 |
| 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 | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.811 |
| Logd | 4.488 |
| Logp | 5.009 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | 1.90E-05 |
| Ppb | 0.9594 |
| Vdss | 1.883 |
| Fu | 0.0127 |
| Cyp1a2-inh | 0.122 |
| Cyp1a2-sub | 0.764 |
| Cyp2c19-inh | 0.887 |
| Cyp2c19-sub | 0.872 |
| Cl | 4.681 |
| T12 | 0.041 |
| H-ht | 0.929 |
| Dili | 0.41 |
| Roa | 0.138 |
| Fdamdd | 0.87 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.887 |
| Bcf | 0.81 |
| Igc50 | 4.422 |
| Lc50 | 5.799 |
| Lc50dm | 4.025 |
| Nr-ar | 0.15 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.684 |
| Nr-aromatase | 0.034 |
| Nr-er | 0.28 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.574 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.066 |
| Sr-mmp | 0.64 |
| Sr-p53 | 0.495 |
| 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 | 2.628 |
| Fsp3 | 0.458 |
| Mce-18 | 75 |
| Natural product-likeness | -1.616 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |