| General Information | |
|---|---|
| ZINC ID | ZINC000299866507 |
| Molecular Weight (Da) | 354 |
| SMILES | CCCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2ccccc21 |
| Molecular Formula | C22N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.376 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 5.31 |
| Activity (Ki) in nM | 1.514 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.11952996 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.61 |
| Xlogp3 | 4.86 |
| Wlogp | 4.5 |
| Mlogp | 3.81 |
| Silicos-it log p | 4.43 |
| Consensus log p | 4.24 |
| Esol log s | -4.92 |
| Esol solubility (mg/ml) | 0.00424 |
| Esol solubility (mol/l) | 0.000012 |
| Esol class | Moderately |
| Ali log s | -5.67 |
| Ali solubility (mg/ml) | 0.000762 |
| Ali solubility (mol/l) | 0.00000215 |
| Ali class | Moderately |
| Silicos-it logsw | -6.34 |
| Silicos-it solubility (mg/ml) | 0.000162 |
| Silicos-it solubility (mol/l) | 0.00000045 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.01 |
| 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 | 3.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.466 |
| Logd | 4.37 |
| Logp | 5.326 |
| F (20%) | 0.637 |
| F (30%) | 0.982 |
| Mdck | 1.95E-05 |
| Ppb | 0.9641 |
| Vdss | 1.115 |
| Fu | 0.015 |
| Cyp1a2-inh | 0.434 |
| Cyp1a2-sub | 0.288 |
| Cyp2c19-inh | 0.792 |
| Cyp2c19-sub | 0.204 |
| Cl | 4.761 |
| T12 | 0.048 |
| H-ht | 0.846 |
| Dili | 0.579 |
| Roa | 0.289 |
| Fdamdd | 0.605 |
| Skinsen | 0.559 |
| Ec | 0.003 |
| Ei | 0.045 |
| Respiratory | 0.431 |
| Bcf | 1.205 |
| Igc50 | 4.705 |
| Lc50 | 5.365 |
| Lc50dm | 5.138 |
| Nr-ar | 0.116 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.376 |
| Nr-aromatase | 0.214 |
| Nr-er | 0.315 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.031 |
| Sr-are | 0.376 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.294 |
| Sr-mmp | 0.578 |
| Sr-p53 | 0.589 |
| Vol | 387.154 |
| Dense | 0.915 |
| Flex | 0.368 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.777 |
| Synth | 2.135 |
| Fsp3 | 0.545 |
| Mce-18 | 40 |
| Natural product-likeness | -1.027 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |