| General Information | |
|---|---|
| ZINC ID | ZINC000058582399 |
| Molecular Weight (Da) | 458 |
| SMILES | Cn1cc(Cc2cccc(-c3cccc4c3OCO4)n2)c2cc(NC(=O)CC(C)(C)O)ccc21 |
| Molecular Formula | C27N3O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.355 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 3.927 |
| Activity (Ki) in nM | 5.0119 |
| Polar Surface Area (PSA) | 85.61 |
| 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 | 0.859 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.26 |
| Ilogp | 2.87 |
| Xlogp3 | 3.96 |
| Wlogp | 4.47 |
| Mlogp | 2.21 |
| Silicos-it log p | 4.64 |
| Consensus log p | 3.63 |
| Esol log s | -5.17 |
| Esol solubility (mg/ml) | 0.00312 |
| Esol solubility (mol/l) | 0.00000682 |
| Esol class | Moderately |
| Ali log s | -5.46 |
| Ali solubility (mg/ml) | 0.00159 |
| Ali solubility (mol/l) | 0.00000348 |
| Ali class | Moderately |
| Silicos-it logsw | -8.19 |
| Silicos-it solubility (mg/ml) | 0.00000299 |
| Silicos-it solubility (mol/l) | 6.53E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.313 |
| Logd | 3.68 |
| Logp | 4.312 |
| F (20%) | 0.002 |
| F (30%) | 0.326 |
| Mdck | - |
| Ppb | 97.89% |
| Vdss | 0.758 |
| Fu | 1.29% |
| Cyp1a2-inh | 0.841 |
| Cyp1a2-sub | 0.252 |
| Cyp2c19-inh | 0.939 |
| Cyp2c19-sub | 0.095 |
| Cl | 12.718 |
| T12 | 0.234 |
| H-ht | 0.628 |
| Dili | 0.849 |
| Roa | 0.06 |
| Fdamdd | 0.864 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.245 |
| Bcf | 1.693 |
| Igc50 | 4.016 |
| Lc50 | 4.939 |
| Lc50dm | 4.528 |
| Nr-ar | 0.2 |
| Nr-ar-lbd | 0.057 |
| Nr-ahr | 0.961 |
| Nr-aromatase | 0.077 |
| Nr-er | 0.782 |
| Nr-er-lbd | 0.298 |
| Nr-ppar-gamma | 0.032 |
| Sr-are | 0.774 |
| Sr-atad5 | 0.742 |
| Sr-hse | 0.057 |
| Sr-mmp | 0.932 |
| Sr-p53 | 0.694 |
| Vol | 471.916 |
| Dense | 0.969 |
| Flex | 0.259 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.44 |
| Synth | 2.801 |
| Fsp3 | 0.259 |
| Mce-18 | 59.706 |
| Natural product-likeness | -0.592 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |