| General Information | |
|---|---|
| ZINC ID | ZINC000049766919 |
| Molecular Weight (Da) | 539 |
| SMILES | CC(C)(C)OC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1 |
| Molecular Formula | C27Cl3N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 145.5 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 7.608 |
| Activity (Ki) in nM | 7.9433 |
| Polar Surface Area (PSA) | 36.02 |
| 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 | 0.708 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 5.47 |
| Xlogp3 | 6.9 |
| Wlogp | 5.69 |
| Mlogp | 5.18 |
| Silicos-it log p | 5.36 |
| Consensus log p | 5.72 |
| Esol log s | -7.32 |
| Esol solubility (mg/ml) | 0.0000258 |
| Esol solubility (mol/l) | 4.78E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.47 |
| Ali solubility (mg/ml) | 0.0000184 |
| Ali solubility (mol/l) | 3.41E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.89 |
| Silicos-it solubility (mg/ml) | 0.00000699 |
| Silicos-it solubility (mol/l) | 0.00000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.69 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| 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 | 4.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.601 |
| Logd | 5.204 |
| Logp | 6.917 |
| F (20%) | 0.01 |
| F (30%) | 0.045 |
| Mdck | - |
| Ppb | 99.42% |
| Vdss | 1.601 |
| Fu | 1.95% |
| Cyp1a2-inh | 0.105 |
| Cyp1a2-sub | 0.949 |
| Cyp2c19-inh | 0.663 |
| Cyp2c19-sub | 0.947 |
| Cl | 6.445 |
| T12 | 0.016 |
| H-ht | 0.986 |
| Dili | 0.948 |
| Roa | 0.637 |
| Fdamdd | 0.286 |
| Skinsen | 0.373 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.955 |
| Bcf | 1.982 |
| Igc50 | 4.834 |
| Lc50 | 5.759 |
| Lc50dm | 5.063 |
| Nr-ar | 0.405 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.27 |
| Nr-aromatase | 0.077 |
| Nr-er | 0.408 |
| Nr-er-lbd | 0.216 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.797 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.055 |
| Sr-mmp | 0.494 |
| Sr-p53 | 0.819 |
| Vol | 519.071 |
| Dense | 1.035 |
| Flex | 0.28 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.414 |
| Synth | 3.196 |
| Fsp3 | 0.519 |
| Mce-18 | 89.415 |
| Natural product-likeness | -1.17 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |