| General Information | |
|---|---|
| ZINC ID | ZINC000038658647 |
| Molecular Weight (Da) | 457 |
| SMILES | C[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cn1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1 |
| Molecular Formula | C25Cl2N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.25 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 6.479 |
| Activity (Ki) in nM | 1.3183 |
| Polar Surface Area (PSA) | 51.22 |
| 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 | 1.086 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.77 |
| Xlogp3 | 6.49 |
| Wlogp | 6.08 |
| Mlogp | 4.53 |
| Silicos-it log p | 6.39 |
| Consensus log p | 5.45 |
| Esol log s | -6.6 |
| Esol solubility (mg/ml) | 0.000115 |
| Esol solubility (mol/l) | 0.00000025 |
| Esol class | Poorly sol |
| Ali log s | -7.36 |
| Ali solubility (mg/ml) | 0.0000199 |
| Ali solubility (mol/l) | 4.35E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.61 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.45E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.48 |
| 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 | 3 |
| Synthetic accessibility | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.566 |
| Logd | 4.441 |
| Logp | 6.275 |
| F (20%) | 0.01 |
| F (30%) | 0.039 |
| Mdck | - |
| Ppb | 99.51% |
| Vdss | 2.02 |
| Fu | 1.52% |
| Cyp1a2-inh | 0.41 |
| Cyp1a2-sub | 0.902 |
| Cyp2c19-inh | 0.902 |
| Cyp2c19-sub | 0.17 |
| Cl | 4.663 |
| T12 | 0.025 |
| H-ht | 0.847 |
| Dili | 0.956 |
| Roa | 0.169 |
| Fdamdd | 0.656 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.158 |
| Bcf | 1.721 |
| Igc50 | 4.062 |
| Lc50 | 5.148 |
| Lc50dm | 5.104 |
| Nr-ar | 0.373 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.011 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.375 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.074 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.464 |
| Sr-p53 | 0.071 |
| Vol | 458.918 |
| Dense | 0.994 |
| Flex | 0.474 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.446 |
| Synth | 3.107 |
| Fsp3 | 0.28 |
| Mce-18 | 40 |
| Natural product-likeness | -0.871 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |