| General Information | |
|---|---|
| ZINC ID | ZINC000040409192 |
| Molecular Weight (Da) | 445 |
| SMILES | O=C(Oc1ccccc1)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C21Cl3N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.46 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 7.207 |
| Activity (Ki) in nM | 10.9648 |
| Polar Surface Area (PSA) | 57.01 |
| 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 | 1.146 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0 |
| Ilogp | 3.68 |
| Xlogp3 | 6.64 |
| Wlogp | 6.11 |
| Mlogp | 5.33 |
| Silicos-it log p | 5.32 |
| Consensus log p | 5.42 |
| Esol log s | -7.04 |
| Esol solubility (mg/ml) | 0.0000408 |
| Esol solubility (mol/l) | 9.18E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.64 |
| Ali solubility (mg/ml) | 0.0000102 |
| Ali solubility (mol/l) | 0.00000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.01 |
| Silicos-it solubility (mg/ml) | 0.00000043 |
| Silicos-it solubility (mol/l) | 9.86E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.3 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.021 |
| Logd | 4.59 |
| Logp | 5.717 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.76% |
| Vdss | 0.455 |
| Fu | 1.04% |
| Cyp1a2-inh | 0.528 |
| Cyp1a2-sub | 0.171 |
| Cyp2c19-inh | 0.866 |
| Cyp2c19-sub | 0.067 |
| Cl | 4.803 |
| T12 | 0.056 |
| H-ht | 0.039 |
| Dili | 0.976 |
| Roa | 0.158 |
| Fdamdd | 0.48 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.383 |
| Respiratory | 0.257 |
| Bcf | 3.266 |
| Igc50 | 5.346 |
| Lc50 | 6.494 |
| Lc50dm | 5.835 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.057 |
| Nr-ahr | 0.275 |
| Nr-aromatase | 0.851 |
| Nr-er | 0.784 |
| Nr-er-lbd | 0.8 |
| Nr-ppar-gamma | 0.329 |
| Sr-are | 0.896 |
| Sr-atad5 | 0.124 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.933 |
| Sr-p53 | 0.795 |
| Vol | 402.113 |
| Dense | 1.102 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.281 |
| Synth | 2.186 |
| Fsp3 | 0 |
| Mce-18 | 22 |
| Natural product-likeness | -1.487 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |