| General Information | |
|---|---|
| ZINC ID | ZINC000013493234 |
| Molecular Weight (Da) | 473 |
| SMILES | COc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1 |
| Molecular Formula | C24Cl2N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.216 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 6.457 |
| Activity (Ki) in nM | 7.0795 |
| 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 | 0.925 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.63 |
| Xlogp3 | 6.19 |
| Wlogp | 5.3 |
| Mlogp | 4.47 |
| Silicos-it log p | 4.72 |
| Consensus log p | 5.06 |
| Esol log s | -6.67 |
| Esol solubility (mg/ml) | 0.000101 |
| Esol solubility (mol/l) | 0.00000021 |
| Esol class | Poorly sol |
| Ali log s | -7.22 |
| Ali solubility (mg/ml) | 0.0000284 |
| Ali solubility (mol/l) | 0.00000006 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.05 |
| Silicos-it solubility (mg/ml) | 0.00000426 |
| Silicos-it solubility (mol/l) | 8.99E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.244 |
| Logd | 4.644 |
| Logp | 5.368 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.18% |
| Vdss | 0.785 |
| Fu | 1.49% |
| Cyp1a2-inh | 0.108 |
| Cyp1a2-sub | 0.94 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.86 |
| Cl | 7.677 |
| T12 | 0.034 |
| H-ht | 0.648 |
| Dili | 0.957 |
| Roa | 0.578 |
| Fdamdd | 0.388 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.8 |
| Bcf | 2.212 |
| Igc50 | 5.071 |
| Lc50 | 6.252 |
| Lc50dm | 6.083 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.881 |
| Nr-aromatase | 0.905 |
| Nr-er | 0.837 |
| Nr-er-lbd | 0.085 |
| Nr-ppar-gamma | 0.435 |
| Sr-are | 0.917 |
| Sr-atad5 | 0.648 |
| Sr-hse | 0.429 |
| Sr-mmp | 0.938 |
| Sr-p53 | 0.947 |
| Vol | 457.696 |
| Dense | 1.032 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.518 |
| Synth | 2.442 |
| Fsp3 | 0.333 |
| Mce-18 | 54.625 |
| Natural product-likeness | -1.283 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |