| General Information | |
|---|---|
| ZINC ID | ZINC000299858059 |
| Molecular Weight (Da) | 328 |
| SMILES | CCCCn1cc(C(=O)NCC2CC2)c(=O)c2cccc(OC)c21 |
| Molecular Formula | C19N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.06 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 24 |
| LogP | 3.457 |
| Activity (Ki) in nM | 79.433 |
| 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 | 0.7617653 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.47 |
| Ilogp | 3.78 |
| Xlogp3 | 3.7 |
| Wlogp | 2.89 |
| Mlogp | 1.77 |
| Silicos-it log p | 3.64 |
| Consensus log p | 3.16 |
| Esol log s | -3.99 |
| Esol solubility (mg/ml) | 3.38E-02 |
| Esol solubility (mol/l) | 1.03E-04 |
| Esol class | Soluble |
| Ali log s | -4.66 |
| Ali solubility (mg/ml) | 7.22E-03 |
| Ali solubility (mol/l) | 2.20E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.49 |
| Silicos-it solubility (mg/ml) | 1.06E-03 |
| Silicos-it solubility (mol/l) | 3.23E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| 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 | 2.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.019 |
| Logd | 2.996 |
| Logp | 3.482 |
| F (20%) | 0.013 |
| F (30%) | 0.004 |
| Mdck | 2.08E-05 |
| Ppb | 0.8274 |
| Vdss | 1.301 |
| Fu | 0.0556 |
| Cyp1a2-inh | 0.509 |
| Cyp1a2-sub | 0.904 |
| Cyp2c19-inh | 0.804 |
| Cyp2c19-sub | 0.55 |
| Cl | 3.12 |
| T12 | 0.172 |
| H-ht | 0.595 |
| Dili | 0.552 |
| Roa | 0.13 |
| Fdamdd | 0.59 |
| Skinsen | 0.192 |
| Ec | 0.003 |
| Ei | 0.038 |
| Respiratory | 0.698 |
| Bcf | 1.381 |
| Igc50 | 4.356 |
| Lc50 | 4.984 |
| Lc50dm | 5.763 |
| Nr-ar | 0.144 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.695 |
| Nr-aromatase | 0.107 |
| Nr-er | 0.099 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.177 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.34 |
| Sr-mmp | 0.055 |
| Sr-p53 | 0.024 |
| Vol | 344.056 |
| Dense | 0.954 |
| Flex | 16 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.85 |
| Fsp3 | 2.207 |
| Mce-18 | 0.474 |
| Natural product-likeness | 37.643 |
| Alarm nmr | -0.845 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |