| General Information | |
|---|---|
| ZINC ID | ZINC000095602928 |
| Molecular Weight (Da) | 348 |
| SMILES | CCCCn1c(C)c(C)cc(NC(=O)c2ccc3ccccc3c2)c1=O |
| Molecular Formula | C22N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.303 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.661 |
| Activity (Ki) in nM | 776.247 |
| 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 | 1.19481039 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.92 |
| Xlogp3 | 4.22 |
| Wlogp | 4.48 |
| Mlogp | 3.59 |
| Silicos-it log p | 4.88 |
| Consensus log p | 4.22 |
| Esol log s | -4.72 |
| Esol solubility (mg/ml) | 6.67E-03 |
| Esol solubility (mol/l) | 1.91E-05 |
| Esol class | Moderately |
| Ali log s | -5 |
| Ali solubility (mg/ml) | 3.46E-03 |
| Ali solubility (mol/l) | 9.92E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.64 |
| Silicos-it solubility (mg/ml) | 8.04E-06 |
| Silicos-it solubility (mol/l) | 2.31E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| 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 | 2.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.946 |
| Logd | 4.168 |
| Logp | 5.013 |
| F (20%) | 0.044 |
| F (30%) | 0.805 |
| Mdck | 1.79E-05 |
| Ppb | 0.9727 |
| Vdss | 0.692 |
| Fu | 0.0135 |
| Cyp1a2-inh | 0.379 |
| Cyp1a2-sub | 0.91 |
| Cyp2c19-inh | 0.639 |
| Cyp2c19-sub | 0.318 |
| Cl | 3.379 |
| T12 | 0.12 |
| H-ht | 0.775 |
| Dili | 0.93 |
| Roa | 0.068 |
| Fdamdd | 0.835 |
| Skinsen | 0.568 |
| Ec | 0.003 |
| Ei | 0.289 |
| Respiratory | 0.336 |
| Bcf | 1.822 |
| Igc50 | 4.783 |
| Lc50 | 5.572 |
| Lc50dm | 5.487 |
| Nr-ar | 0.116 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.912 |
| Nr-aromatase | 0.816 |
| Nr-er | 0.586 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.055 |
| Sr-are | 0.508 |
| Sr-atad5 | 0.476 |
| Sr-hse | 0.066 |
| Sr-mmp | 0.692 |
| Sr-p53 | 0.744 |
| Vol | 379.245 |
| Dense | 0.918 |
| Flex | 19 |
| Nstereo | 0.316 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.728 |
| Fsp3 | 2.086 |
| Mce-18 | 0.273 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.111 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |