| General Information | |
|---|---|
| ZINC ID | ZINC000095595501 |
| Molecular Weight (Da) | 359 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)noc21 |
| Molecular Formula | C20N3O3 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.5 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 4.438 |
| Activity (Ki) in nM | 18.621 |
| Polar Surface Area (PSA) | 77.13 |
| 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 | 0.84388279 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.1 |
| Xlogp3 | 4.51 |
| Wlogp | 3.94 |
| Mlogp | 2.44 |
| Silicos-it log p | 3.9 |
| Consensus log p | 3.78 |
| Esol log s | -4.7 |
| Esol solubility (mg/ml) | 0.0071 |
| Esol solubility (mol/l) | 0.0000198 |
| Esol class | Moderately |
| Ali log s | -5.85 |
| Ali solubility (mg/ml) | 0.000507 |
| Ali solubility (mol/l) | 0.00000141 |
| Ali class | Moderately |
| Silicos-it logsw | -5.69 |
| Silicos-it solubility (mg/ml) | 0.000739 |
| Silicos-it solubility (mol/l) | 0.00000206 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| 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 | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.956 |
| Logd | 3.484 |
| Logp | 4.307 |
| F (20%) | 0.005 |
| F (30%) | 0.016 |
| Mdck | 2.25E-05 |
| Ppb | 0.9539 |
| Vdss | 1.261 |
| Fu | 0.0371 |
| Cyp1a2-inh | 0.44 |
| Cyp1a2-sub | 0.645 |
| Cyp2c19-inh | 0.673 |
| Cyp2c19-sub | 0.261 |
| Cl | 2.585 |
| T12 | 0.067 |
| H-ht | 0.965 |
| Dili | 0.976 |
| Roa | 0.057 |
| Fdamdd | 0.187 |
| Skinsen | 0.328 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.853 |
| Bcf | 1.165 |
| Igc50 | 4.495 |
| Lc50 | 4.923 |
| Lc50dm | 4.847 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.865 |
| Nr-aromatase | 0.082 |
| Nr-er | 0.21 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.878 |
| Sr-are | 0.571 |
| Sr-atad5 | 0.048 |
| Sr-hse | 0.161 |
| Sr-mmp | 0.253 |
| Sr-p53 | 0.749 |
| Vol | 374.985 |
| Dense | 0.958 |
| 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 | 0 |
| Qed | 0.626 |
| Synth | 2.648 |
| Fsp3 | 0.65 |
| Mce-18 | 41.212 |
| Natural product-likeness | -1.138 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |