| General Information | |
|---|---|
| ZINC ID | ZINC000028567949 |
| Molecular Weight (Da) | 501 |
| SMILES | CC(=O)Nc1c(C(C)=O)c(O)nc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12 |
| Molecular Formula | C24Cl3N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.203 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 5.919 |
| Activity (Ki) in nM | 1412.538 |
| Polar Surface Area (PSA) | 92.18 |
| 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 | 0.96 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.25 |
| Xlogp3 | 6.02 |
| Wlogp | 6.6 |
| Mlogp | 3.85 |
| Silicos-it log p | 6.5 |
| Consensus log p | 5.24 |
| Esol log s | -6.9 |
| Esol solubility (mg/ml) | 0.0000629 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.73 |
| Ali solubility (mg/ml) | 0.00000924 |
| Ali solubility (mol/l) | 1.85E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.18 |
| Silicos-it solubility (mg/ml) | 3.31E-08 |
| Silicos-it solubility (mol/l) | 6.61E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.08 |
| 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 | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.309 |
| Logd | 3.044 |
| Logp | 4.893 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | 1.05E-05 |
| Ppb | 1.0111 |
| Vdss | 0.398 |
| Fu | 0.0051 |
| Cyp1a2-inh | 0.76 |
| Cyp1a2-sub | 0.786 |
| Cyp2c19-inh | 0.809 |
| Cyp2c19-sub | 0.059 |
| Cl | 1.841 |
| T12 | 0.106 |
| H-ht | 0.893 |
| Dili | 0.987 |
| Roa | 0.115 |
| Fdamdd | 0.476 |
| Skinsen | 0.06 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.931 |
| Bcf | 2.442 |
| Igc50 | 4.583 |
| Lc50 | 6.341 |
| Lc50dm | 6.015 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.399 |
| Nr-ahr | 0.949 |
| Nr-aromatase | 0.168 |
| Nr-er | 0.157 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.843 |
| Sr-are | 0.883 |
| Sr-atad5 | 0.54 |
| Sr-hse | 0.222 |
| Sr-mmp | 0.851 |
| Sr-p53 | 0.946 |
| Vol | 460.154 |
| Dense | 1.084 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.318 |
| Synth | 2.629 |
| Fsp3 | 0.083 |
| Mce-18 | 26 |
| Natural product-likeness | -0.794 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |