| General Information | |
|---|---|
| ZINC ID | ZINC000013472869 |
| Molecular Weight (Da) | 465 |
| SMILES | CCCCCc1ccc(-n2nc(C(=O)NN3CCCCC3)c(C)c2-c2ccc(Cl)cc2)cc1 |
| Molecular Formula | C27Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.792 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 7.664 |
| Activity (Ki) in nM | 1348.96 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 1.16297984 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.41 |
| Ilogp | 5.39 |
| Xlogp3 | 7.66 |
| Wlogp | 5.98 |
| Mlogp | 5.15 |
| Silicos-it log p | 5.89 |
| Consensus log p | 6.02 |
| Esol log s | -7.34 |
| Esol solubility (mg/ml) | 0.0000214 |
| Esol solubility (mol/l) | 4.61E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.55 |
| Ali solubility (mg/ml) | 0.0000013 |
| Ali solubility (mol/l) | 2.80E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.04 |
| Silicos-it solubility (mg/ml) | 0.00000042 |
| Silicos-it solubility (mol/l) | 9.16E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.7 |
| 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 | 3 |
| Synthetic accessibility | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.508 |
| Logd | 5.42 |
| Logp | 6.693 |
| F (20%) | 0.004 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 99.57% |
| Vdss | 1.907 |
| Fu | 1.31% |
| Cyp1a2-inh | 0.1 |
| Cyp1a2-sub | 0.819 |
| Cyp2c19-inh | 0.827 |
| Cyp2c19-sub | 0.643 |
| Cl | 5.295 |
| T12 | 0.022 |
| H-ht | 0.707 |
| Dili | 0.94 |
| Roa | 0.66 |
| Fdamdd | 0.418 |
| Skinsen | 0.086 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.793 |
| Bcf | 1.743 |
| Igc50 | 5.238 |
| Lc50 | 6.154 |
| Lc50dm | 6.11 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.746 |
| Nr-aromatase | 0.938 |
| Nr-er | 0.807 |
| Nr-er-lbd | 0.062 |
| Nr-ppar-gamma | 0.76 |
| Sr-are | 0.916 |
| Sr-atad5 | 0.067 |
| Sr-hse | 0.659 |
| Sr-mmp | 0.955 |
| Sr-p53 | 0.92 |
| Vol | 485.582 |
| Dense | 0.956 |
| Flex | 0.375 |
| 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 | 0.394 |
| Synth | 2.418 |
| Fsp3 | 0.407 |
| Mce-18 | 49.789 |
| Natural product-likeness | -1.058 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |