| General Information | |
|---|---|
| ZINC ID | ZINC000073129854 |
| Molecular Weight (Da) | 486 |
| SMILES | Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(Cl)ccc1Cl |
| Molecular Formula | C21Cl4N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.839 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 7.347 |
| Activity (Ki) in nM | 9.3325 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 0.94 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.62 |
| Xlogp3 | 7.59 |
| Wlogp | 6.65 |
| Mlogp | 5.25 |
| Silicos-it log p | 5.29 |
| Consensus log p | 5.88 |
| Esol log s | -7.7 |
| Esol solubility (mg/ml) | 0.00000968 |
| Esol solubility (mol/l) | 1.99E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.52 |
| Ali solubility (mg/ml) | 0.00000148 |
| Ali solubility (mol/l) | 3.05E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.95 |
| Silicos-it solubility (mg/ml) | 0.00000541 |
| Silicos-it solubility (mol/l) | 1.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.88 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.937 |
| Logd | 3.421 |
| Logp | 6.241 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.76% |
| Vdss | 0.691 |
| Fu | 2.21% |
| Cyp1a2-inh | 0.298 |
| Cyp1a2-sub | 0.775 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.678 |
| Cl | 3.903 |
| T12 | 0.079 |
| H-ht | 0.318 |
| Dili | 0.935 |
| Roa | 0.847 |
| Fdamdd | 0.928 |
| Skinsen | 0.11 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.499 |
| Bcf | 2.628 |
| Igc50 | 5.223 |
| Lc50 | 6.037 |
| Lc50dm | 5.98 |
| Nr-ar | 0.056 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.851 |
| Nr-aromatase | 0.908 |
| Nr-er | 0.65 |
| Nr-er-lbd | 0.103 |
| Nr-ppar-gamma | 0.793 |
| Sr-are | 0.922 |
| Sr-atad5 | 0.198 |
| Sr-hse | 0.503 |
| Sr-mmp | 0.95 |
| Sr-p53 | 0.96 |
| Vol | 430.076 |
| Dense | 1.125 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.449 |
| Synth | 2.818 |
| Fsp3 | 0.333 |
| Mce-18 | 58.286 |
| Natural product-likeness | -1.376 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |