| General Information | |
|---|---|
| ZINC ID | ZINC000045337074 |
| Molecular Weight (Da) | 466 |
| SMILES | Cc1cc(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)no1 |
| Molecular Formula | C23Cl2N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.329 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 4.765 |
| Activity (Ki) in nM | 15.1356 |
| Polar Surface Area (PSA) | 96.74 |
| 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 | 1.033 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.13 |
| Ilogp | 3.68 |
| Xlogp3 | 4.45 |
| Wlogp | 4.99 |
| Mlogp | 2.95 |
| Silicos-it log p | 5.09 |
| Consensus log p | 4.23 |
| Esol log s | -5.58 |
| Esol solubility (mg/ml) | 0.00122 |
| Esol solubility (mol/l) | 0.00000262 |
| Esol class | Moderately |
| Ali log s | -6.2 |
| Ali solubility (mg/ml) | 0.000294 |
| Ali solubility (mol/l) | 0.00000063 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.18 |
| Silicos-it solubility (mg/ml) | 0.00000031 |
| Silicos-it solubility (mol/l) | 6.67E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.99 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.632 |
| Logd | 3.979 |
| Logp | 4.125 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.05% |
| Vdss | 0.584 |
| Fu | 1.19% |
| Cyp1a2-inh | 0.485 |
| Cyp1a2-sub | 0.506 |
| Cyp2c19-inh | 0.936 |
| Cyp2c19-sub | 0.084 |
| Cl | 2.385 |
| T12 | 0.116 |
| H-ht | 0.83 |
| Dili | 0.987 |
| Roa | 0.747 |
| Fdamdd | 0.901 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.936 |
| Bcf | 1.956 |
| Igc50 | 4.73 |
| Lc50 | 6.781 |
| Lc50dm | 5.526 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.42 |
| Nr-ahr | 0.918 |
| Nr-aromatase | 0.599 |
| Nr-er | 0.732 |
| Nr-er-lbd | 0.037 |
| Nr-ppar-gamma | 0.685 |
| Sr-are | 0.767 |
| Sr-atad5 | 0.342 |
| Sr-hse | 0.279 |
| Sr-mmp | 0.685 |
| Sr-p53 | 0.928 |
| Vol | 440.851 |
| Dense | 1.055 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.425 |
| Synth | 2.611 |
| Fsp3 | 0.13 |
| Mce-18 | 23 |
| Natural product-likeness | -2.022 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |