| General Information | |
|---|---|
| ZINC ID | ZINC000013493230 |
| Molecular Weight (Da) | 429 |
| SMILES | COc1ccc(-c2c(F)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Cl)cc1 |
| Molecular Formula | C22Cl1F1N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.986 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 5.056 |
| Activity (Ki) in nM | 18.197 |
| Polar Surface Area (PSA) | 59.39 |
| 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 | 0.951 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.98 |
| Xlogp3 | 4.94 |
| Wlogp | 4.51 |
| Mlogp | 3.96 |
| Silicos-it log p | 3.74 |
| Consensus log p | 4.23 |
| Esol log s | -5.63 |
| Esol solubility (mg/ml) | 0.000995 |
| Esol solubility (mol/l) | 0.00000232 |
| Esol class | Moderately |
| Ali log s | -5.92 |
| Ali solubility (mg/ml) | 0.00051 |
| Ali solubility (mol/l) | 0.00000119 |
| Ali class | Moderately |
| Silicos-it logsw | -7.09 |
| Silicos-it solubility (mg/ml) | 0.000035 |
| Silicos-it solubility (mol/l) | 8.17E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.41 |
| 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 | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.621 |
| Logd | 3.798 |
| Logp | 4.041 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.56% |
| Vdss | 1.155 |
| Fu | 2.60% |
| Cyp1a2-inh | 0.159 |
| Cyp1a2-sub | 0.868 |
| Cyp2c19-inh | 0.87 |
| Cyp2c19-sub | 0.861 |
| Cl | 8.693 |
| T12 | 0.054 |
| H-ht | 0.869 |
| Dili | 0.96 |
| Roa | 0.668 |
| Fdamdd | 0.286 |
| Skinsen | 0.081 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.83 |
| Bcf | 1.589 |
| Igc50 | 4.52 |
| Lc50 | 5.754 |
| Lc50dm | 6.079 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.812 |
| Nr-aromatase | 0.938 |
| Nr-er | 0.779 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.656 |
| Sr-are | 0.871 |
| Sr-atad5 | 0.647 |
| Sr-hse | 0.157 |
| Sr-mmp | 0.859 |
| Sr-p53 | 0.923 |
| Vol | 413.96 |
| Dense | 1.034 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.651 |
| Synth | 2.47 |
| Fsp3 | 0.273 |
| Mce-18 | 51.857 |
| Natural product-likeness | -1.399 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |