| General Information | |
|---|---|
| ZINC ID | ZINC000013817270 |
| Molecular Weight (Da) | 450 |
| SMILES | COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2ccccc12 |
| Molecular Formula | C26N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.359 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 33 |
| LogP | 3.166 |
| Activity (Ki) in nM | 251.189 |
| Polar Surface Area (PSA) | 72.8 |
| 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 | 0.95383656 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.28 |
| Xlogp3 | 3.19 |
| Wlogp | 2.42 |
| Mlogp | 2.02 |
| Silicos-it log p | 3.81 |
| Consensus log p | 3.15 |
| Esol log s | -4.31 |
| Esol solubility (mg/ml) | 2.19E-02 |
| Esol solubility (mol/l) | 4.86E-05 |
| Esol class | Moderately |
| Ali log s | -4.39 |
| Ali solubility (mg/ml) | 1.83E-02 |
| Ali solubility (mol/l) | 4.07E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.76 |
| Silicos-it solubility (mg/ml) | 7.76E-05 |
| Silicos-it solubility (mol/l) | 1.73E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.78 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.555 |
| Logd | 3.156 |
| Logp | 2.805 |
| F (20%) | 0.103 |
| F (30%) | 0.631 |
| Mdck | 4.06E-05 |
| Ppb | 0.8612 |
| Vdss | 1.281 |
| Fu | 0.1549 |
| Cyp1a2-inh | 0.159 |
| Cyp1a2-sub | 0.115 |
| Cyp2c19-inh | 0.834 |
| Cyp2c19-sub | 0.84 |
| Cl | 5.847 |
| T12 | 0.049 |
| H-ht | 0.614 |
| Dili | 0.414 |
| Roa | 0.263 |
| Fdamdd | 0.056 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.284 |
| Bcf | 0.791 |
| Igc50 | 3.004 |
| Lc50 | 3.92 |
| Lc50dm | 4.448 |
| Nr-ar | 0.233 |
| Nr-ar-lbd | 0.037 |
| Nr-ahr | 0.707 |
| Nr-aromatase | 0.039 |
| Nr-er | 0.249 |
| Nr-er-lbd | 0.049 |
| Nr-ppar-gamma | 0.087 |
| Sr-are | 0.347 |
| Sr-atad5 | 0.035 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.033 |
| Sr-p53 | 0.053 |
| Vol | 468.449 |
| Dense | 0.959 |
| Flex | 24 |
| Nstereo | 0.417 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.536 |
| Fsp3 | 2.719 |
| Mce-18 | 0.385 |
| Natural product-likeness | 70.889 |
| Alarm nmr | -0.979 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |