| General Information | |
|---|---|
| ZINC ID | ZINC000253637876 |
| Molecular Weight (Da) | 475 |
| SMILES | Cc1c(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.416 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 6.756 |
| Activity (Ki) in nM | 0.7943 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.878 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 0 |
| Xlogp3 | 6.97 |
| Wlogp | 6.73 |
| Mlogp | 5.37 |
| Silicos-it log p | 6.01 |
| Consensus log p | 5.01 |
| Esol log s | -7.25 |
| Esol solubility (mg/ml) | 0.0000267 |
| Esol solubility (mol/l) | 5.61E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.77 |
| Ali solubility (mg/ml) | 0.00000808 |
| Ali solubility (mol/l) | 0.00000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.78 |
| Silicos-it solubility (mg/ml) | 0.00000079 |
| Silicos-it solubility (mol/l) | 1.67E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.25 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 4.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.322 |
| Logd | 5.265 |
| Logp | 6.785 |
| F (20%) | 0.002 |
| F (30%) | 0.014 |
| Mdck | - |
| Ppb | 98.39% |
| Vdss | 0.735 |
| Fu | 2.33% |
| Cyp1a2-inh | 0.733 |
| Cyp1a2-sub | 0.207 |
| Cyp2c19-inh | 0.879 |
| Cyp2c19-sub | 0.201 |
| Cl | 1.622 |
| T12 | 0.04 |
| H-ht | 0.525 |
| Dili | 0.941 |
| Roa | 0.301 |
| Fdamdd | 0.952 |
| Skinsen | 0.193 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.328 |
| Bcf | 3.461 |
| Igc50 | 5.01 |
| Lc50 | 5.772 |
| Lc50dm | 6.309 |
| Nr-ar | 0.103 |
| Nr-ar-lbd | 0.102 |
| Nr-ahr | 0.787 |
| Nr-aromatase | 0.858 |
| Nr-er | 0.759 |
| Nr-er-lbd | 0.222 |
| Nr-ppar-gamma | 0.567 |
| Sr-are | 0.915 |
| Sr-atad5 | 0.071 |
| Sr-hse | 0.4 |
| Sr-mmp | 0.851 |
| Sr-p53 | 0.906 |
| Vol | 444.563 |
| Dense | 1.064 |
| Flex | 0.192 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.456 |
| Synth | 4.046 |
| Fsp3 | 0.333 |
| Mce-18 | 96.25 |
| Natural product-likeness | -1.158 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |