| General Information | |
|---|---|
| ZINC ID | ZINC000049780628 |
| Molecular Weight (Da) | 539 |
| SMILES | O=C(NC1CCCCC1)N1CCN([C@@H](c2ccc(Oc3ccccc3)cc2)c2ccc(Cl)cc2Cl)CC1 |
| Molecular Formula | C30Cl2N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 150.04 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 8.195 |
| Activity (Ki) in nM | 52.481 |
| Polar Surface Area (PSA) | 44.81 |
| 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 | 1.289 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.37 |
| Ilogp | 5.32 |
| Xlogp3 | 7.15 |
| Wlogp | 6.45 |
| Mlogp | 5.34 |
| Silicos-it log p | 5.75 |
| Consensus log p | 6 |
| Esol log s | -7.52 |
| Esol solubility (mg/ml) | 0.0000164 |
| Esol solubility (mol/l) | 3.05E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.91 |
| Ali solubility (mg/ml) | 0.0000066 |
| Ali solubility (mol/l) | 1.23E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.45 |
| Silicos-it solubility (mg/ml) | 0.00000019 |
| Silicos-it solubility (mol/l) | 3.57E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.51 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.574 |
| Logd | 4.862 |
| Logp | 6.564 |
| F (20%) | 0.018 |
| F (30%) | 0.012 |
| Mdck | 7.01E-06 |
| Ppb | 0.9891 |
| Vdss | 1.719 |
| Fu | 0.0045 |
| Cyp1a2-inh | 0.129 |
| Cyp1a2-sub | 0.912 |
| Cyp2c19-inh | 0.86 |
| Cyp2c19-sub | 0.748 |
| Cl | 5.822 |
| T12 | 0.011 |
| H-ht | 0.934 |
| Dili | 0.857 |
| Roa | 0.13 |
| Fdamdd | 0.905 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.831 |
| Bcf | 1.762 |
| Igc50 | 5.263 |
| Lc50 | 6.919 |
| Lc50dm | 5.656 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.522 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.523 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.795 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.135 |
| Sr-mmp | 0.815 |
| Sr-p53 | 0.845 |
| Vol | 539.282 |
| Dense | 0.996 |
| Flex | 0.258 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.353 |
| Synth | 2.765 |
| Fsp3 | 0.367 |
| Mce-18 | 90.683 |
| Natural product-likeness | -1.264 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |