| General Information | |
|---|---|
| ZINC ID | ZINC000103210299 |
| Molecular Weight (Da) | 415 |
| SMILES | Clc1ccc(-c2c(-c3ccc(Cl)cc3Cl)nnn2Cc2ccccc2)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 | 186.209 |
| 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 | 1.13002073 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.77 |
| Xlogp3 | 6.49 |
| Wlogp | 6.62 |
| Mlogp | 5.47 |
| Silicos-it log p | 6.25 |
| Consensus log p | 5.72 |
| Esol log s | -6.87 |
| Esol solubility (mg/ml) | 0.0000564 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -6.93 |
| Ali solubility (mg/ml) | 0.0000486 |
| Ali solubility (mol/l) | 0.00000011 |
| 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) | -4.22 |
| 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 | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.149 |
| Logd | 4.613 |
| Logp | 6.141 |
| F (20%) | 0.002 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 100.01% |
| Vdss | 1.388 |
| Fu | 1.13% |
| Cyp1a2-inh | 0.785 |
| Cyp1a2-sub | 0.208 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.059 |
| Cl | 8.521 |
| T12 | 0.015 |
| H-ht | 0.044 |
| Dili | 0.971 |
| Roa | 0.222 |
| Fdamdd | 0.41 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.311 |
| Respiratory | 0.017 |
| Bcf | 4.029 |
| Igc50 | 5.266 |
| Lc50 | 7.11 |
| Lc50dm | 6.105 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.034 |
| Nr-aromatase | 0.838 |
| Nr-er | 0.721 |
| Nr-er-lbd | 0.484 |
| Nr-ppar-gamma | 0.661 |
| Sr-are | 0.828 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.933 |
| Sr-p53 | 0.147 |
| 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 | 2.091 |
| Fsp3 | 0.048 |
| Mce-18 | 21 |
| Natural product-likeness | -1.46 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |