| General Information | |
|---|---|
| ZINC ID | ZINC000084669639 |
| Molecular Weight (Da) | 484 |
| SMILES | O=C(N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)C1CCCCC1 |
| Molecular Formula | C26Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.69 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 6.91 |
| Activity (Ki) in nM | 954.993 |
| Polar Surface Area (PSA) | 56.15 |
| 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 | 1.14 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.25 |
| Xlogp3 | 6.53 |
| Wlogp | 6.43 |
| Mlogp | 4.61 |
| Silicos-it log p | 5.55 |
| Consensus log p | 5.47 |
| Esol log s | -7.01 |
| Esol solubility (mg/ml) | 0.0000475 |
| Esol solubility (mol/l) | 9.81E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.51 |
| Ali solubility (mg/ml) | 0.0000151 |
| Ali solubility (mol/l) | 3.12E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.57 |
| Silicos-it solubility (mg/ml) | 0.0000013 |
| Silicos-it solubility (mol/l) | 2.69E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.62 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 4.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.651 |
| Logd | 4.851 |
| Logp | 6.466 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | 7.84E-06 |
| Ppb | 0.971 |
| Vdss | 1.784 |
| Fu | 0.0105 |
| Cyp1a2-inh | 0.203 |
| Cyp1a2-sub | 0.834 |
| Cyp2c19-inh | 0.866 |
| Cyp2c19-sub | 0.155 |
| Cl | 1.583 |
| T12 | 0.03 |
| H-ht | 0.319 |
| Dili | 0.942 |
| Roa | 0.943 |
| Fdamdd | 0.442 |
| Skinsen | 0.144 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.182 |
| Bcf | 2.969 |
| Igc50 | 5.222 |
| Lc50 | 6.471 |
| Lc50dm | 6.039 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.799 |
| Nr-aromatase | 0.901 |
| Nr-er | 0.589 |
| Nr-er-lbd | 0.101 |
| Nr-ppar-gamma | 0.542 |
| Sr-are | 0.875 |
| Sr-atad5 | 0.536 |
| Sr-hse | 0.621 |
| Sr-mmp | 0.831 |
| Sr-p53 | 0.879 |
| Vol | 472.735 |
| Dense | 1.022 |
| Flex | 0.167 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.445 |
| Synth | 3.003 |
| Fsp3 | 0.385 |
| Mce-18 | 92.444 |
| Natural product-likeness | -1.169 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |