| General Information | |
|---|---|
| ZINC ID | ZINC000058581128 |
| Molecular Weight (Da) | 444 |
| SMILES | CC(C)(O)CC(=O)Nc1ccc2ccn(Cc3cccc(-c4cccc5c4OCO5)n3)c2c1 |
| Molecular Formula | C26N3O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.077 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 3.744 |
| Activity (Ki) in nM | 3.02 |
| 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 | 0.962 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.12 |
| Xlogp3 | 3.63 |
| Wlogp | 4.39 |
| Mlogp | 2.01 |
| Silicos-it log p | 4.11 |
| Consensus log p | 3.45 |
| Esol log s | -4.89 |
| Esol solubility (mg/ml) | 0.00577 |
| Esol solubility (mol/l) | 0.000013 |
| Esol class | Moderately |
| Ali log s | -5.12 |
| Ali solubility (mg/ml) | 0.0034 |
| Ali solubility (mol/l) | 0.00000766 |
| Ali class | Moderately |
| Silicos-it logsw | -7.81 |
| Silicos-it solubility (mg/ml) | 0.00000684 |
| Silicos-it solubility (mol/l) | 1.54E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.43 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.026 |
| Logd | 3.716 |
| Logp | 3.803 |
| F (20%) | 0.003 |
| F (30%) | 0.212 |
| Mdck | - |
| Ppb | 98.06% |
| Vdss | 0.641 |
| Fu | 1.55% |
| Cyp1a2-inh | 0.889 |
| Cyp1a2-sub | 0.161 |
| Cyp2c19-inh | 0.94 |
| Cyp2c19-sub | 0.067 |
| Cl | 13.567 |
| T12 | 0.211 |
| H-ht | 0.538 |
| Dili | 0.839 |
| Roa | 0.013 |
| Fdamdd | 0.858 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.171 |
| Bcf | 1.366 |
| Igc50 | 3.879 |
| Lc50 | 4.682 |
| Lc50dm | 4.727 |
| Nr-ar | 0.239 |
| Nr-ar-lbd | 0.119 |
| Nr-ahr | 0.962 |
| Nr-aromatase | 0.484 |
| Nr-er | 0.723 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.848 |
| Sr-atad5 | 0.793 |
| Sr-hse | 0.65 |
| Sr-mmp | 0.881 |
| Sr-p53 | 0.805 |
| Vol | 454.62 |
| Dense | 0.975 |
| 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 | 0.456 |
| Synth | 2.732 |
| Fsp3 | 0.231 |
| Mce-18 | 57.75 |
| Natural product-likeness | -0.873 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |