| General Information | |
|---|---|
| ZINC ID | ZINC000049088897 |
| Molecular Weight (Da) | 483 |
| SMILES | O=C(N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2Cl)CC1)C12CC3CC(CC(C3)C1)C2 |
| Molecular Formula | C28Cl2N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.559 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 6.617 |
| Activity (Ki) in nM | 25.119 |
| 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 | 1.058 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.7 |
| Xlogp3 | 6.56 |
| Wlogp | 5.36 |
| Mlogp | 5.52 |
| Silicos-it log p | 5.96 |
| Consensus log p | 5.62 |
| Esol log s | -6.91 |
| Esol solubility (mg/ml) | 0.0000596 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -6.85 |
| Ali solubility (mg/ml) | 0.0000678 |
| Ali solubility (mol/l) | 0.00000014 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.83 |
| Silicos-it solubility (mg/ml) | 0.00000713 |
| Silicos-it solubility (mol/l) | 1.48E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.59 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 5.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.212 |
| Logd | 5.23 |
| Logp | 6.367 |
| F (20%) | 0.001 |
| F (30%) | 0.057 |
| Mdck | 6.27E-06 |
| Ppb | 0.9638 |
| Vdss | 2.461 |
| Fu | 0.022 |
| Cyp1a2-inh | 0.069 |
| Cyp1a2-sub | 0.752 |
| Cyp2c19-inh | 0.619 |
| Cyp2c19-sub | 0.901 |
| Cl | 4.607 |
| T12 | 0.008 |
| H-ht | 0.548 |
| Dili | 0.046 |
| Roa | 0.149 |
| Fdamdd | 0.679 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.797 |
| Bcf | 3.529 |
| Igc50 | 4.932 |
| Lc50 | 6.359 |
| Lc50dm | 4.852 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.535 |
| Nr-aromatase | 0.093 |
| Nr-er | 0.327 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.549 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.272 |
| Sr-mmp | 0.74 |
| Sr-p53 | 0.877 |
| Vol | 484.256 |
| Dense | 0.996 |
| Flex | 0.161 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.5 |
| Synth | 3.986 |
| Fsp3 | 0.536 |
| Mce-18 | 116.837 |
| Natural product-likeness | -1.124 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |