| General Information | |
|---|---|
| ZINC ID | ZINC000028705127 |
| Molecular Weight (Da) | 403 |
| SMILES | C[C@H](NC(=O)Cc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C25Cl1N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.58 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 5.706 |
| Activity (Ki) in nM | 43.6516 |
| 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 | 1.076 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.54 |
| Xlogp3 | 5.62 |
| Wlogp | 5.29 |
| Mlogp | 4.55 |
| Silicos-it log p | 6.34 |
| Consensus log p | 5.07 |
| Esol log s | -5.81 |
| Esol solubility (mg/ml) | 0.000624 |
| Esol solubility (mol/l) | 0.00000155 |
| Esol class | Moderately |
| Ali log s | -6.49 |
| Ali solubility (mg/ml) | 0.000129 |
| Ali solubility (mol/l) | 0.00000032 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.35 |
| Silicos-it solubility (mg/ml) | 0.00000018 |
| Silicos-it solubility (mol/l) | 4.50E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| 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 | 3 |
| Synthetic accessibility | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.056 |
| Logd | 4.107 |
| Logp | 5.393 |
| F (20%) | 0.418 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 100.00% |
| Vdss | 0.933 |
| Fu | 0.62% |
| Cyp1a2-inh | 0.669 |
| Cyp1a2-sub | 0.599 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.072 |
| Cl | 9.922 |
| T12 | 0.134 |
| H-ht | 0.732 |
| Dili | 0.913 |
| Roa | 0.043 |
| Fdamdd | 0.721 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.016 |
| Bcf | 1.681 |
| Igc50 | 4.406 |
| Lc50 | 5.062 |
| Lc50dm | 5.871 |
| Nr-ar | 0.176 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.004 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.578 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.806 |
| Sr-are | 0.133 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.383 |
| Sr-p53 | 0.013 |
| Vol | 429.644 |
| Dense | 0.936 |
| Flex | 0.4 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.584 |
| Synth | 2.811 |
| Fsp3 | 0.2 |
| Mce-18 | 34 |
| Natural product-likeness | -1.027 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |