| General Information | |
|---|---|
| ZINC ID | ZINC000058655527 |
| Molecular Weight (Da) | 575 |
| SMILES | Cn1c(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C29H32Cl3N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 149.724 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 38 |
| LogP | 4.425 |
| Activity (Ki) in nM | 0.1995 |
| Polar Surface Area (PSA) | 72.77 |
| 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 | 0.854 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.26 |
| Xlogp3 | 5.8 |
| Wlogp | 5.5 |
| Mlogp | 4.08 |
| Silicos-it log p | 5.73 |
| Consensus log p | 5.08 |
| Esol log s | -6.99 |
| Esol solubility (mg/ml) | 0.0000591 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.07 |
| Ali solubility (mg/ml) | 0.0000485 |
| Ali solubility (mol/l) | 8.46E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.76 |
| Silicos-it solubility (mg/ml) | 0.000001 |
| Silicos-it solubility (mol/l) | 1.74E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| 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 | 3.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.319 |
| Logd | 4.105 |
| Logp | 5.983 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 94.73% |
| Vdss | 2.084 |
| Fu | 4.25% |
| Cyp1a2-inh | 0.199 |
| Cyp1a2-sub | 0.94 |
| Cyp2c19-inh | 0.628 |
| Cyp2c19-sub | 0.514 |
| Cl | 6.734 |
| T12 | 0.007 |
| H-ht | 0.383 |
| Dili | 0.841 |
| Roa | 0.641 |
| Fdamdd | 0.58 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.637 |
| Bcf | 2.015 |
| Igc50 | 4.509 |
| Lc50 | 6.068 |
| Lc50dm | 5.738 |
| Nr-ar | 0.289 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.796 |
| Nr-aromatase | 0.037 |
| Nr-er | 0.292 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.817 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.709 |
| Sr-p53 | 0.747 |
| Vol | 548.194 |
| Dense | 1.044 |
| Flex | 0.194 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.391 |
| Synth | 2.86 |
| Fsp3 | 0.379 |
| Mce-18 | 77.5 |
| Natural product-likeness | -0.893 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |