| General Information | |
|---|---|
| ZINC ID | ZINC000034109869 |
| Molecular Weight (Da) | 510 |
| SMILES | CN(C)C(=O)Nc1c(C(=O)C(C)(C)C)oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12 |
| Molecular Formula | C27Cl2N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.17 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 35 |
| LogP | 8.043 |
| Activity (Ki) in nM | 1949.845 |
| Polar Surface Area (PSA) | 75.44 |
| 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 | 1.154 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.71 |
| Xlogp3 | 7.29 |
| Wlogp | 7.6 |
| Mlogp | 4.14 |
| Silicos-it log p | 6.33 |
| Consensus log p | 6.02 |
| Esol log s | -7.58 |
| Esol solubility (mg/ml) | 0.0000134 |
| Esol solubility (mol/l) | 2.63E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.7 |
| Ali solubility (mg/ml) | 0.00000102 |
| Ali solubility (mol/l) | 1.99E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.26 |
| Silicos-it solubility (mg/ml) | 0.00000002 |
| Silicos-it solubility (mol/l) | 5.50E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.24 |
| 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 | 4.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.422 |
| Logd | 4.889 |
| Logp | 6.428 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 1.46E-05 |
| Ppb | 1.0052 |
| Vdss | 0.565 |
| Fu | 0.0087 |
| Cyp1a2-inh | 0.755 |
| Cyp1a2-sub | 0.914 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.128 |
| Cl | 3.04 |
| T12 | 0.035 |
| H-ht | 0.97 |
| Dili | 0.988 |
| Roa | 0.204 |
| Fdamdd | 0.042 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.436 |
| Bcf | 2.718 |
| Igc50 | 4.944 |
| Lc50 | 6.936 |
| Lc50dm | 6.05 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.59 |
| Nr-ahr | 0.978 |
| Nr-aromatase | 0.944 |
| Nr-er | 0.846 |
| Nr-er-lbd | 0.763 |
| Nr-ppar-gamma | 0.97 |
| Sr-are | 0.928 |
| Sr-atad5 | 0.693 |
| Sr-hse | 0.766 |
| Sr-mmp | 0.97 |
| Sr-p53 | 0.976 |
| Vol | 499.468 |
| Dense | 1.019 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 5 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.284 |
| Synth | 2.738 |
| Fsp3 | 0.222 |
| Mce-18 | 28 |
| Natural product-likeness | -0.915 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |