| General Information | |
|---|---|
| ZINC ID | ZINC000096907163 |
| Molecular Weight (Da) | 396 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccco3)cc12 |
| Molecular Formula | C22N4O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.814 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 4.169 |
| Activity (Ki) in nM | 9.55 |
| Polar Surface Area (PSA) | 82.06 |
| 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 | 1.07194626 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.06 |
| Xlogp3 | 4.3 |
| Wlogp | 4.01 |
| Mlogp | 2.71 |
| Silicos-it log p | 3.16 |
| Consensus log p | 3.45 |
| Esol log s | -4.84 |
| Esol solubility (mg/ml) | 5.78E-03 |
| Esol solubility (mol/l) | 1.46E-05 |
| Esol class | Moderately |
| Ali log s | -5.73 |
| Ali solubility (mg/ml) | 7.46E-04 |
| Ali solubility (mol/l) | 1.88E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.89 |
| Silicos-it solubility (mg/ml) | 5.06E-04 |
| Silicos-it solubility (mol/l) | 1.28E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| 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 | 3 |
| Synthetic accessibility | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.282 |
| Logd | 3.368 |
| Logp | 4.106 |
| F (20%) | 0.114 |
| F (30%) | 0.722 |
| Mdck | 3.01E-05 |
| Ppb | 0.9172 |
| Vdss | 2.853 |
| Fu | 0.0509 |
| Cyp1a2-inh | 0.514 |
| Cyp1a2-sub | 0.174 |
| Cyp2c19-inh | 0.798 |
| Cyp2c19-sub | 0.124 |
| Cl | 9.079 |
| T12 | 0.148 |
| H-ht | 0.207 |
| Dili | 0.434 |
| Roa | 0.068 |
| Fdamdd | 0.868 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.297 |
| Bcf | 0.729 |
| Igc50 | 4.288 |
| Lc50 | 4.836 |
| Lc50dm | 5.234 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.216 |
| Nr-aromatase | 0.817 |
| Nr-er | 0.548 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.255 |
| Sr-are | 0.852 |
| Sr-atad5 | 0.444 |
| Sr-hse | 0.538 |
| Sr-mmp | 0.489 |
| Sr-p53 | 0.675 |
| Vol | 406.745 |
| Dense | 0.974 |
| Flex | 23 |
| Nstereo | 0.348 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.612 |
| Fsp3 | 2.706 |
| Mce-18 | 0.5 |
| Natural product-likeness | 49.636 |
| Alarm nmr | -1.433 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |