| General Information | |
|---|---|
| ZINC ID | ZINC000049112006 |
| Molecular Weight (Da) | 481 |
| SMILES | CC(=O)N[C@H]1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21 |
| Molecular Formula | C27Cl2N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.575 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 33 |
| LogP | 6.75 |
| Activity (Ki) in nM | 3890.451 |
| Polar Surface Area (PSA) | 51.22 |
| 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 | 1.062 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.11 |
| Xlogp3 | 6.61 |
| Wlogp | 7.06 |
| Mlogp | 4.92 |
| Silicos-it log p | 6.88 |
| Consensus log p | 5.92 |
| Esol log s | -7.13 |
| Esol solubility (mg/ml) | 0.0000358 |
| Esol solubility (mol/l) | 7.44E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.49 |
| Ali solubility (mg/ml) | 0.0000157 |
| Ali solubility (mol/l) | 3.27E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.24 |
| Silicos-it solubility (mg/ml) | 2.79E-08 |
| Silicos-it solubility (mol/l) | 5.79E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.54 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 4.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.14 |
| Logd | 4.332 |
| Logp | 6.891 |
| F (20%) | 0.004 |
| F (30%) | 0.012 |
| Mdck | 9.46E-06 |
| Ppb | 0.9977 |
| Vdss | 1.197 |
| Fu | 0.0125 |
| Cyp1a2-inh | 0.348 |
| Cyp1a2-sub | 0.797 |
| Cyp2c19-inh | 0.672 |
| Cyp2c19-sub | 0.071 |
| Cl | 2.677 |
| T12 | 0.019 |
| H-ht | 0.96 |
| Dili | 0.911 |
| Roa | 0.394 |
| Fdamdd | 0.965 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.816 |
| Bcf | 3.572 |
| Igc50 | 5.206 |
| Lc50 | 7.299 |
| Lc50dm | 6.352 |
| Nr-ar | 0.04 |
| Nr-ar-lbd | 0.496 |
| Nr-ahr | 0.887 |
| Nr-aromatase | 0.842 |
| Nr-er | 0.532 |
| Nr-er-lbd | 0.04 |
| Nr-ppar-gamma | 0.949 |
| Sr-are | 0.904 |
| Sr-atad5 | 0.837 |
| Sr-hse | 0.787 |
| Sr-mmp | 0.908 |
| Sr-p53 | 0.962 |
| Vol | 476.397 |
| Dense | 1.008 |
| Flex | 0.133 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.425 |
| Synth | 3.542 |
| Fsp3 | 0.333 |
| Mce-18 | 124.444 |
| Natural product-likeness | -0.29 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |