| General Information | |
|---|---|
| ZINC ID | ZINC000028705142 |
| Molecular Weight (Da) | 417 |
| SMILES | C[C@H](NC(=O)CCc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C26Cl1N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.181 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 6.162 |
| Activity (Ki) in nM | 1380.384 |
| Polar Surface Area (PSA) | 52.89 |
| 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 | 1.092 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.77 |
| Xlogp3 | 5.91 |
| Wlogp | 5.68 |
| Mlogp | 4.75 |
| Silicos-it log p | 6.75 |
| Consensus log p | 5.37 |
| Esol log s | -6 |
| Esol solubility (mg/ml) | 0.000419 |
| Esol solubility (mol/l) | 0.000001 |
| Esol class | Moderately |
| Ali log s | -6.79 |
| Ali solubility (mg/ml) | 0.0000669 |
| Ali solubility (mol/l) | 0.00000016 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.74 |
| Silicos-it solubility (mg/ml) | 0.00000007 |
| Silicos-it solubility (mol/l) | 1.82E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.65 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.938 |
| Logd | 4.191 |
| Logp | 5.62 |
| F (20%) | 0.742 |
| F (30%) | 0.005 |
| Mdck | 1.18E-05 |
| Ppb | 1.0004 |
| Vdss | 1.272 |
| Fu | 0.0052 |
| Cyp1a2-inh | 0.932 |
| Cyp1a2-sub | 0.792 |
| Cyp2c19-inh | 0.93 |
| Cyp2c19-sub | 0.068 |
| Cl | 8.688 |
| T12 | 0.103 |
| H-ht | 0.671 |
| Dili | 0.147 |
| Roa | 0.086 |
| Fdamdd | 0.795 |
| Skinsen | 0.073 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.017 |
| Bcf | 1.756 |
| Igc50 | 4.505 |
| Lc50 | 5.135 |
| Lc50dm | 6.082 |
| Nr-ar | 0.07 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.579 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.594 |
| Sr-are | 0.17 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.357 |
| Sr-p53 | 0.023 |
| Vol | 446.94 |
| Dense | 0.931 |
| Flex | 0.45 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.513 |
| Synth | 2.832 |
| Fsp3 | 0.231 |
| Mce-18 | 34 |
| Natural product-likeness | -0.875 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |