| General Information | |
|---|---|
| ZINC ID | ZINC000095605888 |
| Molecular Weight (Da) | 312 |
| SMILES | CCCCn1c(C)c(C)cc(NC(=O)c2ccccc2C)c1=O |
| Molecular Formula | C19N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.894 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 4.239 |
| Activity (Ki) in nM | 12.882 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.07552325 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.44 |
| Xlogp3 | 3.34 |
| Wlogp | 3.64 |
| Mlogp | 3.11 |
| Silicos-it log p | 4.31 |
| Consensus log p | 3.57 |
| Esol log s | -3.87 |
| Esol solubility (mg/ml) | 4.20E-02 |
| Esol solubility (mol/l) | 1.35E-04 |
| Esol class | Soluble |
| Ali log s | -4.09 |
| Ali solubility (mg/ml) | 2.54E-02 |
| Ali solubility (mol/l) | 8.12E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.37 |
| Silicos-it solubility (mg/ml) | 1.33E-04 |
| Silicos-it solubility (mol/l) | 4.26E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.83 |
| 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 | 0 |
| Synthetic accessibility | 2.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.515 |
| Logd | 3.813 |
| Logp | 4.149 |
| F (20%) | 0.122 |
| F (30%) | 0.911 |
| Mdck | 2.16E-05 |
| Ppb | 0.9423 |
| Vdss | 0.975 |
| Fu | 0.0417 |
| Cyp1a2-inh | 0.356 |
| Cyp1a2-sub | 0.956 |
| Cyp2c19-inh | 0.67 |
| Cyp2c19-sub | 0.806 |
| Cl | 4.479 |
| T12 | 0.136 |
| H-ht | 0.505 |
| Dili | 0.882 |
| Roa | 0.039 |
| Fdamdd | 0.685 |
| Skinsen | 0.279 |
| Ec | 0.004 |
| Ei | 0.267 |
| Respiratory | 0.332 |
| Bcf | 1.285 |
| Igc50 | 4.235 |
| Lc50 | 5.151 |
| Lc50dm | 4.833 |
| Nr-ar | 0.181 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.869 |
| Nr-aromatase | 0.143 |
| Nr-er | 0.166 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.139 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.046 |
| Sr-mmp | 0.302 |
| Sr-p53 | 0.211 |
| Vol | 341.186 |
| Dense | 0.915 |
| Flex | 14 |
| Nstereo | 0.429 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.912 |
| Fsp3 | 2.059 |
| Mce-18 | 0.368 |
| Natural product-likeness | 14 |
| Alarm nmr | -1.385 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |