| General Information | |
|---|---|
| ZINC ID | ZINC000049055557 |
| Molecular Weight (Da) | 420 |
| SMILES | CCCCNC(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2Cl)CC1 |
| Molecular Formula | C22Cl2N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.659 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 6.105 |
| Activity (Ki) in nM | 102.329 |
| 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 | 1.09414136 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 4.33 |
| Xlogp3 | 5.06 |
| Wlogp | 4.12 |
| Mlogp | 4.28 |
| Silicos-it log p | 4.68 |
| Consensus log p | 4.5 |
| Esol log s | -5.42 |
| Esol solubility (mg/ml) | 0.00159 |
| Esol solubility (mol/l) | 0.00000377 |
| Esol class | Moderately |
| Ali log s | -5.55 |
| Ali solubility (mg/ml) | 0.00119 |
| Ali solubility (mol/l) | 0.00000282 |
| Ali class | Moderately |
| Silicos-it logsw | -7.48 |
| Silicos-it solubility (mg/ml) | 0.0000139 |
| Silicos-it solubility (mol/l) | 0.00000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.27 |
| 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 | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.709 |
| Logd | 4.534 |
| Logp | 4.887 |
| F (20%) | 0.003 |
| F (30%) | 0.015 |
| Mdck | - |
| Ppb | 96.40% |
| Vdss | 2.077 |
| Fu | 1.30% |
| Cyp1a2-inh | 0.233 |
| Cyp1a2-sub | 0.921 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.932 |
| Cl | 5.422 |
| T12 | 0.135 |
| H-ht | 0.9 |
| Dili | 0.521 |
| Roa | 0.081 |
| Fdamdd | 0.726 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.376 |
| Bcf | 0.984 |
| Igc50 | 4.452 |
| Lc50 | 5.834 |
| Lc50dm | 3.56 |
| Nr-ar | 0.044 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.774 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.261 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.505 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.559 |
| Sr-p53 | 0.816 |
| Vol | 417.146 |
| Dense | 1.005 |
| Flex | 0.421 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.652 |
| Synth | 2.536 |
| Fsp3 | 0.409 |
| Mce-18 | 55.387 |
| Natural product-likeness | -1.548 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |