| General Information | |
|---|---|
| ZINC ID | ZINC000040395721 |
| Molecular Weight (Da) | 327 |
| SMILES | CCCCn1c(=O)c(C(=O)NC2CCCCC2)cc2cccnc21 |
| Molecular Formula | C19N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.642 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 3.911 |
| Activity (Ki) in nM | 5623.41 |
| 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 | 0.93268346 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.56 |
| Xlogp3 | 3.33 |
| Wlogp | 3.26 |
| Mlogp | 2.58 |
| Silicos-it log p | 3.37 |
| Consensus log p | 3.22 |
| Esol log s | -3.88 |
| Esol solubility (mg/ml) | 0.0431 |
| Esol solubility (mol/l) | 0.000132 |
| Esol class | Soluble |
| Ali log s | -4.35 |
| Ali solubility (mg/ml) | 0.0146 |
| Ali solubility (mol/l) | 0.0000446 |
| Ali class | Moderately |
| Silicos-it logsw | -5.42 |
| Silicos-it solubility (mg/ml) | 0.00124 |
| Silicos-it solubility (mol/l) | 0.00000378 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.93 |
| 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 | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.969 |
| Logd | 3.36 |
| Logp | 3.612 |
| F (20%) | 0.364 |
| F (30%) | 0.992 |
| Mdck | - |
| Ppb | 79.66% |
| Vdss | 1.939 |
| Fu | 10.96% |
| Cyp1a2-inh | 0.711 |
| Cyp1a2-sub | 0.183 |
| Cyp2c19-inh | 0.659 |
| Cyp2c19-sub | 0.274 |
| Cl | 4.285 |
| T12 | 0.143 |
| H-ht | 0.799 |
| Dili | 0.714 |
| Roa | 0.333 |
| Fdamdd | 0.139 |
| Skinsen | 0.405 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.361 |
| Bcf | 0.91 |
| Igc50 | 4.128 |
| Lc50 | 4.734 |
| Lc50dm | 4.732 |
| Nr-ar | 0.092 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.302 |
| Nr-aromatase | 0.821 |
| Nr-er | 0.295 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.508 |
| Sr-are | 0.41 |
| Sr-atad5 | 0.1 |
| Sr-hse | 0.501 |
| Sr-mmp | 0.588 |
| Sr-p53 | 0.793 |
| Vol | 346.263 |
| Dense | 0.945 |
| 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 | 0.917 |
| Synth | 2.178 |
| Fsp3 | 0.526 |
| Mce-18 | 38.621 |
| Natural product-likeness | -1.341 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |