| General Information | |
|---|---|
| ZINC ID | ZINC000143524661 |
| Molecular Weight (Da) | 355 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)c2ccccc2)no1 |
| Molecular Formula | C20N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.664 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.575 |
| Activity (Ki) in nM | 19.055 |
| Polar Surface Area (PSA) | 75.44 |
| 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 | 0.96197497 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.45 |
| Ilogp | 2.98 |
| Xlogp3 | 3.65 |
| Wlogp | 3.03 |
| Mlogp | 2.13 |
| Silicos-it log p | 2.84 |
| Consensus log p | 2.93 |
| Esol log s | -4.26 |
| Esol solubility (mg/ml) | 1.95E-02 |
| Esol solubility (mol/l) | 5.49E-05 |
| Esol class | Moderately |
| Ali log s | -4.92 |
| Ali solubility (mg/ml) | 4.24E-03 |
| Ali solubility (mol/l) | 1.19E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.37 |
| Silicos-it solubility (mg/ml) | 1.53E-03 |
| Silicos-it solubility (mol/l) | 4.31E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.88 |
| 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 | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.81 |
| Logd | 2.88 |
| Logp | 3.034 |
| F (20%) | 0.008 |
| F (30%) | 0.004 |
| Mdck | 1.86E-05 |
| Ppb | 0.9544 |
| Vdss | 0.616 |
| Fu | 0.0369 |
| Cyp1a2-inh | 0.258 |
| Cyp1a2-sub | 0.855 |
| Cyp2c19-inh | 0.906 |
| Cyp2c19-sub | 0.202 |
| Cl | 1.801 |
| T12 | 0.681 |
| H-ht | 0.984 |
| Dili | 0.978 |
| Roa | 0.764 |
| Fdamdd | 0.368 |
| Skinsen | 0.09 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.926 |
| Bcf | 0.799 |
| Igc50 | 3.482 |
| Lc50 | 4.678 |
| Lc50dm | 4.374 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.181 |
| Nr-aromatase | 0.048 |
| Nr-er | 0.243 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.281 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.429 |
| Sr-p53 | 0.018 |
| Vol | 369.713 |
| Dense | 0.961 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.899 |
| Fsp3 | 3.406 |
| Mce-18 | 0.45 |
| Natural product-likeness | 63.552 |
| Alarm nmr | -1.007 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |