| General Information | |
|---|---|
| ZINC ID | ZINC000103208707 |
| Molecular Weight (Da) | 415 |
| SMILES | Clc1ccc(-c2nn(Cc3ccccc3)nc2-c2ccc(Cl)cc2Cl)cc1 |
| Molecular Formula | C21Cl3N3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.126 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 7.301 |
| Activity (Ki) in nM | 229.087 |
| Polar Surface Area (PSA) | 30.71 |
| 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 | 1.10435473 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.05 |
| Ilogp | 4.02 |
| Xlogp3 | 7.05 |
| Wlogp | 6.62 |
| Mlogp | 5.47 |
| Silicos-it log p | 6.25 |
| Consensus log p | 5.88 |
| Esol log s | -7.22 |
| Esol solubility (mg/ml) | 0.000025 |
| Esol solubility (mol/l) | 6.04E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.51 |
| Ali solubility (mg/ml) | 0.0000128 |
| Ali solubility (mol/l) | 3.08E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.75 |
| Silicos-it solubility (mg/ml) | 7.37E-08 |
| Silicos-it solubility (mol/l) | 1.78E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.82 |
| 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 | 2 |
| Synthetic accessibility | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.185 |
| Logd | 4.782 |
| Logp | 6.405 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 100.55% |
| Vdss | 1.233 |
| Fu | 1.00% |
| Cyp1a2-inh | 0.808 |
| Cyp1a2-sub | 0.187 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.061 |
| Cl | 10.49 |
| T12 | 0.006 |
| H-ht | 0.041 |
| Dili | 0.987 |
| Roa | 0.083 |
| Fdamdd | 0.299 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.142 |
| Respiratory | 0.004 |
| Bcf | 4.067 |
| Igc50 | 5.192 |
| Lc50 | 7.071 |
| Lc50dm | 5.736 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.052 |
| Nr-ahr | 0.1 |
| Nr-aromatase | 0.555 |
| Nr-er | 0.817 |
| Nr-er-lbd | 0.259 |
| Nr-ppar-gamma | 0.37 |
| Sr-are | 0.886 |
| Sr-atad5 | 0.417 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.908 |
| Sr-p53 | 0.755 |
| Vol | 387.169 |
| Dense | 1.067 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.375 |
| Synth | 2.152 |
| Fsp3 | 0.048 |
| Mce-18 | 21 |
| Natural product-likeness | -1.094 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |