| General Information | |
|---|---|
| ZINC ID | ZINC000049048041 |
| Molecular Weight (Da) | 431 |
| SMILES | O=C(C1CCCCC1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2Cl)CC1 |
| Molecular Formula | C24Cl2N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.017 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.188 |
| Activity (Ki) in nM | 5.7544 |
| Polar Surface Area (PSA) | 23.55 |
| 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 | 1.024 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.34 |
| Xlogp3 | 6.06 |
| Wlogp | 4.72 |
| Mlogp | 4.73 |
| Silicos-it log p | 5.45 |
| Consensus log p | 5.06 |
| Esol log s | -6.31 |
| Esol solubility (mg/ml) | 0.000212 |
| Esol solubility (mol/l) | 0.00000049 |
| Esol class | Poorly sol |
| Ali log s | -6.33 |
| Ali solubility (mg/ml) | 0.0002 |
| Ali solubility (mol/l) | 0.00000046 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.25 |
| Silicos-it solubility (mg/ml) | 0.000024 |
| Silicos-it solubility (mol/l) | 5.56E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.63 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.738 |
| Logd | 4.6 |
| Logp | 5.575 |
| F (20%) | 0.008 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 97.56% |
| Vdss | 1.849 |
| Fu | 1.22% |
| Cyp1a2-inh | 0.148 |
| Cyp1a2-sub | 0.933 |
| Cyp2c19-inh | 0.871 |
| Cyp2c19-sub | 0.886 |
| Cl | 5.774 |
| T12 | 0.018 |
| H-ht | 0.882 |
| Dili | 0.814 |
| Roa | 0.244 |
| Fdamdd | 0.861 |
| Skinsen | 0.083 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.742 |
| Bcf | 2.927 |
| Igc50 | 5.111 |
| Lc50 | 6.321 |
| Lc50dm | 4.529 |
| Nr-ar | 0.105 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.084 |
| Nr-aromatase | 0.909 |
| Nr-er | 0.314 |
| Nr-er-lbd | 0.233 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.675 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.535 |
| Sr-mmp | 0.561 |
| Sr-p53 | 0.778 |
| Vol | 432.185 |
| Dense | 0.995 |
| Flex | 0.2 |
| 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 | 0.61 |
| Synth | 2.538 |
| Fsp3 | 0.458 |
| Mce-18 | 75 |
| Natural product-likeness | -1.331 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |