| General Information | |
|---|---|
| ZINC ID | ZINC000045370620 |
| Molecular Weight (Da) | 438 |
| SMILES | O=C(NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1 |
| Molecular Formula | C22Cl3N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.127 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 6.104 |
| Activity (Ki) in nM | 112.202 |
| Polar Surface Area (PSA) | 32.34 |
| 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 | 0.96088743 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 4.07 |
| Xlogp3 | 5.97 |
| Wlogp | 5.36 |
| Mlogp | 5.06 |
| Silicos-it log p | 5.6 |
| Consensus log p | 5.21 |
| Esol log s | -6.24 |
| Esol solubility (mg/ml) | 0.000254 |
| Esol solubility (mol/l) | 0.00000058 |
| Esol class | Poorly sol |
| Ali log s | -6.43 |
| Ali solubility (mg/ml) | 0.000164 |
| Ali solubility (mol/l) | 0.00000037 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.92 |
| Silicos-it solubility (mg/ml) | 0.0000053 |
| Silicos-it solubility (mol/l) | 1.21E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.73 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.702 |
| Logd | 4.689 |
| Logp | 6.207 |
| F (20%) | 0.004 |
| F (30%) | 0.276 |
| Mdck | - |
| Ppb | 99.20% |
| Vdss | 1.57 |
| Fu | 1.30% |
| Cyp1a2-inh | 0.275 |
| Cyp1a2-sub | 0.942 |
| Cyp2c19-inh | 0.876 |
| Cyp2c19-sub | 0.725 |
| Cl | 3.721 |
| T12 | 0.039 |
| H-ht | 0.944 |
| Dili | 0.902 |
| Roa | 0.867 |
| Fdamdd | 0.908 |
| Skinsen | 0.735 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.828 |
| Bcf | 2.733 |
| Igc50 | 4.977 |
| Lc50 | 5.533 |
| Lc50dm | 5.491 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.364 |
| Nr-aromatase | 0.212 |
| Nr-er | 0.317 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.66 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.098 |
| Sr-mmp | 0.779 |
| Sr-p53 | 0.631 |
| Vol | 412.804 |
| Dense | 1.056 |
| Flex | 0.273 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.61 |
| Synth | 2.982 |
| Fsp3 | 0.409 |
| Mce-18 | 77.355 |
| Natural product-likeness | -1.26 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |