| General Information | |
|---|---|
| ZINC ID | ZINC000049052763 |
| Molecular Weight (Da) | 497 |
| SMILES | O=C(CO)N[C@@H]1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21 |
| Molecular Formula | C27Cl2N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.277 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 6.078 |
| Activity (Ki) in nM | 4168.694 |
| Polar Surface Area (PSA) | 71.45 |
| 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 | 1.007 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.84 |
| Xlogp3 | 5.95 |
| Wlogp | 6.03 |
| Mlogp | 4.09 |
| Silicos-it log p | 6.27 |
| Consensus log p | 5.24 |
| Esol log s | -6.73 |
| Esol solubility (mg/ml) | 0.0000917 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -7.23 |
| Ali solubility (mg/ml) | 0.0000296 |
| Ali solubility (mol/l) | 5.94E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.66 |
| Silicos-it solubility (mg/ml) | 0.0000001 |
| Silicos-it solubility (mol/l) | 2.18E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| Lipinski number of violations | 0 |
| 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 | 4.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.787 |
| Logd | 4.44 |
| Logp | 6.754 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | 1.15E-05 |
| Ppb | 0.9958 |
| Vdss | 0.807 |
| Fu | 0.0125 |
| Cyp1a2-inh | 0.368 |
| Cyp1a2-sub | 0.374 |
| Cyp2c19-inh | 0.792 |
| Cyp2c19-sub | 0.064 |
| Cl | 3.302 |
| T12 | 0.056 |
| H-ht | 0.956 |
| Dili | 0.946 |
| Roa | 0.21 |
| Fdamdd | 0.963 |
| Skinsen | 0.073 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.657 |
| Bcf | 1.947 |
| Igc50 | 5.191 |
| Lc50 | 7.01 |
| Lc50dm | 5.712 |
| Nr-ar | 0.07 |
| Nr-ar-lbd | 0.255 |
| Nr-ahr | 0.851 |
| Nr-aromatase | 0.803 |
| Nr-er | 0.358 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.935 |
| Sr-are | 0.86 |
| Sr-atad5 | 0.118 |
| Sr-hse | 0.645 |
| Sr-mmp | 0.908 |
| Sr-p53 | 0.944 |
| Vol | 485.188 |
| Dense | 1.023 |
| Flex | 0.167 |
| 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 | 0.44 |
| Synth | 3.622 |
| Fsp3 | 0.333 |
| Mce-18 | 124.444 |
| Natural product-likeness | -0.265 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |