| General Information | |
|---|---|
| ZINC ID | ZINC000299867859 |
| Molecular Weight (Da) | 330 |
| SMILES | CCCCn1cc(C(=O)NC(C)(C)C)c(=O)c2cccc(OC)c21 |
| Molecular Formula | C19N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.922 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 24 |
| LogP | 3.569 |
| Activity (Ki) in nM | 8.128 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0.62772202 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.47 |
| Ilogp | 3.84 |
| Xlogp3 | 3.94 |
| Wlogp | 3.34 |
| Mlogp | 1.77 |
| Silicos-it log p | 3.62 |
| Consensus log p | 3.3 |
| Esol log s | -4.22 |
| Esol solubility (mg/ml) | 2.00E-02 |
| Esol solubility (mol/l) | 6.07E-05 |
| Esol class | Moderately |
| Ali log s | -4.91 |
| Ali solubility (mg/ml) | 4.10E-03 |
| Ali solubility (mol/l) | 1.24E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.7 |
| Silicos-it solubility (mg/ml) | 6.65E-04 |
| Silicos-it solubility (mol/l) | 2.01E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.52 |
| 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 | 2.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.503 |
| Logd | 3.271 |
| Logp | 3.566 |
| F (20%) | 0.019 |
| F (30%) | 0.138 |
| Mdck | 1.56E-05 |
| Ppb | 0.8657 |
| Vdss | 1.061 |
| Fu | 0.1323 |
| Cyp1a2-inh | 0.563 |
| Cyp1a2-sub | 0.951 |
| Cyp2c19-inh | 0.775 |
| Cyp2c19-sub | 0.87 |
| Cl | 2.298 |
| T12 | 0.234 |
| H-ht | 0.092 |
| Dili | 0.829 |
| Roa | 0.052 |
| Fdamdd | 0.233 |
| Skinsen | 0.149 |
| Ec | 0.003 |
| Ei | 0.056 |
| Respiratory | 0.769 |
| Bcf | 1.167 |
| Igc50 | 3.596 |
| Lc50 | 4.804 |
| Lc50dm | 4.747 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.789 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.219 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.439 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.165 |
| Sr-mmp | 0.361 |
| Sr-p53 | 0.008 |
| Vol | 352.613 |
| Dense | 0.936 |
| Flex | 13 |
| Nstereo | 0.538 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.914 |
| Fsp3 | 2.262 |
| Mce-18 | 0.474 |
| Natural product-likeness | 16 |
| Alarm nmr | -0.916 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |