| General Information | |
|---|---|
| ZINC ID | ZINC000299831991 |
| Molecular Weight (Da) | 341 |
| SMILES | CCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2cccnc21 |
| Molecular Formula | C20N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.191 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 4.163 |
| Activity (Ki) in nM | 2290.87 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 1.027 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.64 |
| Xlogp3 | 3.58 |
| Wlogp | 3.51 |
| Mlogp | 2.81 |
| Silicos-it log p | 3.47 |
| Consensus log p | 3.4 |
| Esol log s | -4.11 |
| Esol solubility (mg/ml) | 0.0264 |
| Esol solubility (mol/l) | 0.0000772 |
| Esol class | Moderately |
| Ali log s | -4.61 |
| Ali solubility (mg/ml) | 0.00838 |
| Ali solubility (mol/l) | 0.0000245 |
| Ali class | Moderately |
| Silicos-it logsw | -5.57 |
| Silicos-it solubility (mg/ml) | 0.000917 |
| Silicos-it solubility (mol/l) | 0.00000269 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.84 |
| 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 | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.305 |
| Logd | 3.676 |
| Logp | 4.017 |
| F (20%) | 0.041 |
| F (30%) | 0.947 |
| Mdck | - |
| Ppb | 84.27% |
| Vdss | 1.752 |
| Fu | 5.62% |
| Cyp1a2-inh | 0.533 |
| Cyp1a2-sub | 0.18 |
| Cyp2c19-inh | 0.686 |
| Cyp2c19-sub | 0.355 |
| Cl | 4.45 |
| T12 | 0.103 |
| H-ht | 0.865 |
| Dili | 0.734 |
| Roa | 0.47 |
| Fdamdd | 0.138 |
| Skinsen | 0.359 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.293 |
| Bcf | 1.017 |
| Igc50 | 3.943 |
| Lc50 | 4.656 |
| Lc50dm | 4.642 |
| Nr-ar | 0.083 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.17 |
| Nr-aromatase | 0.463 |
| Nr-er | 0.244 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.059 |
| Sr-are | 0.381 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.308 |
| Sr-mmp | 0.43 |
| Sr-p53 | 0.671 |
| Vol | 363.559 |
| Dense | 0.939 |
| Flex | 0.316 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.905 |
| Synth | 2.282 |
| Fsp3 | 0.55 |
| Mce-18 | 40.581 |
| Natural product-likeness | -1.285 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |