| General Information | |
|---|---|
| ZINC ID | ZINC000028702542 |
| Molecular Weight (Da) | 503 |
| SMILES | CCc1c(C(=O)N[C@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1 |
| Molecular Formula | C24Br1Cl1N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.697 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 6.133 |
| Activity (Ki) in nM | 3.7154 |
| Polar Surface Area (PSA) | 67.15 |
| 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 | 0.947 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.22 |
| Xlogp3 | 5.75 |
| Wlogp | 5.55 |
| Mlogp | 4.17 |
| Silicos-it log p | 5.08 |
| Consensus log p | 4.95 |
| Esol log s | -6.59 |
| Esol solubility (mg/ml) | 0.000129 |
| Esol solubility (mol/l) | 0.00000025 |
| Esol class | Poorly sol |
| Ali log s | -6.93 |
| Ali solubility (mg/ml) | 0.0000593 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.15 |
| Silicos-it solubility (mg/ml) | 0.00000353 |
| Silicos-it solubility (mol/l) | 7.01E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.024 |
| Logd | 4.33 |
| Logp | 5.415 |
| F (20%) | 0.003 |
| F (30%) | 0.02 |
| Mdck | - |
| Ppb | 97.12% |
| Vdss | 0.636 |
| Fu | 2.09% |
| Cyp1a2-inh | 0.74 |
| Cyp1a2-sub | 0.123 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.141 |
| Cl | 1.386 |
| T12 | 0.047 |
| H-ht | 0.356 |
| Dili | 0.578 |
| Roa | 0.695 |
| Fdamdd | 0.949 |
| Skinsen | 0.077 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.358 |
| Bcf | 1.54 |
| Igc50 | 4.863 |
| Lc50 | 5.793 |
| Lc50dm | 5.797 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.073 |
| Nr-ahr | 0.195 |
| Nr-aromatase | 0.886 |
| Nr-er | 0.69 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.932 |
| Sr-are | 0.805 |
| Sr-atad5 | 0.49 |
| Sr-hse | 0.278 |
| Sr-mmp | 0.9 |
| Sr-p53 | 0.899 |
| Vol | 450.772 |
| Dense | 1.112 |
| Flex | 0.25 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.481 |
| Synth | 3.194 |
| Fsp3 | 0.333 |
| Mce-18 | 77.625 |
| Natural product-likeness | -1.058 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |