| General Information | |
|---|---|
| ZINC ID | ZINC000096908221 |
| Molecular Weight (Da) | 407 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccccc3)cc12 |
| Molecular Formula | C24N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.542 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 5.001 |
| Activity (Ki) in nM | 41.687 |
| Polar Surface Area (PSA) | 68.92 |
| 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 | 1.15086746 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.35 |
| Xlogp3 | 5.2 |
| Wlogp | 4.42 |
| Mlogp | 3.89 |
| Silicos-it log p | 3.78 |
| Consensus log p | 4.13 |
| Esol log s | -5.48 |
| Esol solubility (mg/ml) | 0.00135 |
| Esol solubility (mol/l) | 0.00000332 |
| Esol class | Moderately |
| Ali log s | -6.38 |
| Ali solubility (mg/ml) | 0.000168 |
| Ali solubility (mol/l) | 0.00000041 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.67 |
| Silicos-it solubility (mg/ml) | 0.0000867 |
| Silicos-it solubility (mol/l) | 0.00000021 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.067 |
| Logd | 4.392 |
| Logp | 4.997 |
| F (20%) | 0.034 |
| F (30%) | 0.485 |
| Mdck | 2.55E-05 |
| Ppb | 0.9388 |
| Vdss | 1.578 |
| Fu | 0.0281 |
| Cyp1a2-inh | 0.438 |
| Cyp1a2-sub | 0.152 |
| Cyp2c19-inh | 0.77 |
| Cyp2c19-sub | 0.116 |
| Cl | 8.876 |
| T12 | 0.097 |
| H-ht | 0.378 |
| Dili | 0.586 |
| Roa | 0.05 |
| Fdamdd | 0.863 |
| Skinsen | 0.309 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.185 |
| Bcf | 0.796 |
| Igc50 | 4.665 |
| Lc50 | 4.699 |
| Lc50dm | 5.236 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.189 |
| Nr-aromatase | 0.859 |
| Nr-er | 0.56 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.685 |
| Sr-are | 0.767 |
| Sr-atad5 | 0.129 |
| Sr-hse | 0.49 |
| Sr-mmp | 0.704 |
| Sr-p53 | 0.686 |
| Vol | 429.91 |
| Dense | 0.945 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.591 |
| Synth | 2.5 |
| Fsp3 | 0.458 |
| Mce-18 | 49.2 |
| Natural product-likeness | -1.207 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |