| General Information | |
|---|---|
| ZINC ID | ZINC000028648929 |
| Molecular Weight (Da) | 420 |
| SMILES | O=C(Nc1ccccc1)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1 |
| Molecular Formula | C23Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.765 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.965 |
| Activity (Ki) in nM | 79.4328 |
| Polar Surface Area (PSA) | 54.88 |
| 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 | 1.04 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0 |
| Ilogp | 3.94 |
| Xlogp3 | 5.71 |
| Wlogp | 6.18 |
| Mlogp | 3.77 |
| Silicos-it log p | 5.89 |
| Consensus log p | 5.1 |
| Esol log s | -6.33 |
| Esol solubility (mg/ml) | 0.000199 |
| Esol solubility (mol/l) | 0.00000047 |
| Esol class | Poorly sol |
| Ali log s | -6.63 |
| Ali solubility (mg/ml) | 0.0000988 |
| Ali solubility (mol/l) | 0.00000023 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.34 |
| Silicos-it solubility (mg/ml) | 1.93E-08 |
| Silicos-it solubility (mol/l) | 4.58E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.81 |
| Lipinski number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.81 |
| Logd | 4.48 |
| Logp | 5.897 |
| F (20%) | 0.124 |
| F (30%) | 0.155 |
| Mdck | - |
| Ppb | 100.13% |
| Vdss | 2.573 |
| Fu | 1.04% |
| Cyp1a2-inh | 0.669 |
| Cyp1a2-sub | 0.161 |
| Cyp2c19-inh | 0.807 |
| Cyp2c19-sub | 0.059 |
| Cl | 4.6 |
| T12 | 0.056 |
| H-ht | 0.745 |
| Dili | 0.987 |
| Roa | 0.429 |
| Fdamdd | 0.475 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.307 |
| Respiratory | 0.298 |
| Bcf | 3.246 |
| Igc50 | 5.111 |
| Lc50 | 6.409 |
| Lc50dm | 5.905 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.391 |
| Nr-ahr | 0.931 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.741 |
| Nr-er-lbd | 0.597 |
| Nr-ppar-gamma | 0.954 |
| Sr-are | 0.94 |
| Sr-atad5 | 0.859 |
| Sr-hse | 0.8 |
| Sr-mmp | 0.966 |
| Sr-p53 | 0.977 |
| Vol | 410.067 |
| Dense | 1.022 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.417 |
| Synth | 1.961 |
| Fsp3 | 0 |
| Mce-18 | 21 |
| Natural product-likeness | -1.193 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |