| General Information | |
|---|---|
| ZINC ID | ZINC000028864414 |
| Molecular Weight (Da) | 406 |
| SMILES | C[C@@H](NC(=O)c1cn(CCN2CCOCC2)c2ccccc2c1=O)c1ccccc1 |
| Molecular Formula | C24N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.906 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 3.112 |
| Activity (Ki) in nM | 1995.262 |
| Polar Surface Area (PSA) | 63.57 |
| 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 | 0.98773741 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.29 |
| Xlogp3 | 3.29 |
| Wlogp | 2.12 |
| Mlogp | 1.56 |
| Silicos-it log p | 3.47 |
| Consensus log p | 2.75 |
| Esol log s | -4.36 |
| Esol solubility (mg/ml) | 1.77E-02 |
| Esol solubility (mol/l) | 4.37E-05 |
| Esol class | Moderately |
| Ali log s | -4.3 |
| Ali solubility (mg/ml) | 2.03E-02 |
| Ali solubility (mol/l) | 5.01E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.65 |
| Silicos-it solubility (mg/ml) | 9.12E-05 |
| Silicos-it solubility (mol/l) | 2.25E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.44 |
| 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 | 1 |
| Synthetic accessibility | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.389 |
| Logd | 2.441 |
| Logp | 2.714 |
| F (20%) | 0.011 |
| F (30%) | 0.244 |
| Mdck | 2.31E-05 |
| Ppb | 0.7919 |
| Vdss | 1.845 |
| Fu | 0.1648 |
| Cyp1a2-inh | 0.126 |
| Cyp1a2-sub | 0.194 |
| Cyp2c19-inh | 0.557 |
| Cyp2c19-sub | 0.585 |
| Cl | 2.728 |
| T12 | 0.046 |
| H-ht | 0.621 |
| Dili | 0.792 |
| Roa | 0.066 |
| Fdamdd | 0.042 |
| Skinsen | 0.123 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.082 |
| Bcf | 0.73 |
| Igc50 | 2.961 |
| Lc50 | 3.932 |
| Lc50dm | 4.057 |
| Nr-ar | 0.591 |
| Nr-ar-lbd | 0.05 |
| Nr-ahr | 0.261 |
| Nr-aromatase | 0.035 |
| Nr-er | 0.258 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.316 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.042 |
| Sr-p53 | 0.02 |
| Vol | 425.067 |
| Dense | 0.953 |
| Flex | 25 |
| Nstereo | 0.28 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.685 |
| Fsp3 | 2.584 |
| Mce-18 | 0.333 |
| Natural product-likeness | 68.25 |
| Alarm nmr | -1.455 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |