| General Information | |
|---|---|
| ZINC ID | ZINC000013611850 |
| Molecular Weight (Da) | 478 |
| SMILES | CCc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.045 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 6.854 |
| Activity (Ki) in nM | 1 |
| 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 | 0.881 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.84 |
| Xlogp3 | 6.74 |
| Wlogp | 5.81 |
| Mlogp | 5.15 |
| Silicos-it log p | 5.46 |
| Consensus log p | 5.4 |
| Esol log s | -7.06 |
| Esol solubility (mg/ml) | 0.0000418 |
| Esol solubility (mol/l) | 8.74E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.6 |
| Ali solubility (mg/ml) | 0.000012 |
| Ali solubility (mol/l) | 2.52E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.65 |
| Silicos-it solubility (mg/ml) | 0.00000106 |
| Silicos-it solubility (mol/l) | 2.21E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.43 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.886 |
| Logd | 4.71 |
| Logp | 5.514 |
| F (20%) | 0.001 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 99.39% |
| Vdss | 0.629 |
| Fu | 1.32% |
| Cyp1a2-inh | 0.47 |
| Cyp1a2-sub | 0.866 |
| Cyp2c19-inh | 0.824 |
| Cyp2c19-sub | 0.638 |
| Cl | 2.958 |
| T12 | 0.036 |
| H-ht | 0.686 |
| Dili | 0.915 |
| Roa | 0.446 |
| Fdamdd | 0.892 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.331 |
| Bcf | 2.655 |
| Igc50 | 4.956 |
| Lc50 | 6.156 |
| Lc50dm | 5.899 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.771 |
| Nr-aromatase | 0.929 |
| Nr-er | 0.668 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.478 |
| Sr-are | 0.898 |
| Sr-atad5 | 0.057 |
| Sr-hse | 0.478 |
| Sr-mmp | 0.934 |
| Sr-p53 | 0.903 |
| Vol | 446.821 |
| Dense | 1.066 |
| 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 | 2 |
| Qed | 0.476 |
| Synth | 2.574 |
| Fsp3 | 0.304 |
| Mce-18 | 53.667 |
| Natural product-likeness | -1.361 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |