| General Information | |
|---|---|
| ZINC ID | ZINC000058575878 |
| Molecular Weight (Da) | 576 |
| SMILES | Cn1c(C(=O)N2CCC(C(N)=O)(N3CCOCC3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C28Cl3N4O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 148.755 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 38 |
| LogP | 4.757 |
| Activity (Ki) in nM | 33.8844 |
| Polar Surface Area (PSA) | 80.8 |
| 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 | 0.837 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.12 |
| Xlogp3 | 4.58 |
| Wlogp | 4.35 |
| Mlogp | 3.09 |
| Silicos-it log p | 5.09 |
| Consensus log p | 4.25 |
| Esol log s | -6.23 |
| Esol solubility (mg/ml) | 0.000338 |
| Esol solubility (mol/l) | 0.00000058 |
| Esol class | Poorly sol |
| Ali log s | -6 |
| Ali solubility (mg/ml) | 0.000575 |
| Ali solubility (mol/l) | 0.00000099 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.22 |
| Silicos-it solubility (mg/ml) | 0.00000348 |
| Silicos-it solubility (mol/l) | 6.04E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.56 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.861 |
| Logd | 3.734 |
| Logp | 5.036 |
| F (20%) | 0.008 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 94.69% |
| Vdss | 1.585 |
| Fu | 3.92% |
| Cyp1a2-inh | 0.217 |
| Cyp1a2-sub | 0.723 |
| Cyp2c19-inh | 0.794 |
| Cyp2c19-sub | 0.414 |
| Cl | 7.049 |
| T12 | 0.014 |
| H-ht | 0.411 |
| Dili | 0.81 |
| Roa | 0.725 |
| Fdamdd | 0.312 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.097 |
| Bcf | 1.428 |
| Igc50 | 3.509 |
| Lc50 | 5.605 |
| Lc50dm | 5.599 |
| Nr-ar | 0.058 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.775 |
| Nr-aromatase | 0.033 |
| Nr-er | 0.361 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.807 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.595 |
| Sr-p53 | 0.665 |
| Vol | 539.688 |
| Dense | 1.064 |
| Flex | 0.194 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.458 |
| Synth | 2.9 |
| Fsp3 | 0.357 |
| Mce-18 | 76.684 |
| Natural product-likeness | -1.052 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |