| General Information | |
|---|---|
| ZINC ID | ZINC000058655421 |
| Molecular Weight (Da) | 459 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-n3ccnc3)ccc21 |
| Molecular Formula | C28N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.566 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 4.74 |
| Activity (Ki) in nM | 7.943 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.78737324 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.24 |
| Xlogp3 | 5.4 |
| Wlogp | 5.08 |
| Mlogp | 3.08 |
| Silicos-it log p | 4.36 |
| Consensus log p | 4.43 |
| Esol log s | -5.88 |
| Esol solubility (mg/ml) | 5.99E-04 |
| Esol solubility (mol/l) | 1.31E-06 |
| Esol class | Moderately |
| Ali log s | -6.6 |
| Ali solubility (mg/ml) | 1.15E-04 |
| Ali solubility (mol/l) | 2.50E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.25 |
| Silicos-it solubility (mg/ml) | 2.57E-05 |
| Silicos-it solubility (mol/l) | 5.61E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.26 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 5.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.824 |
| Logd | 4.069 |
| Logp | 4.961 |
| F (20%) | 0.002 |
| F (30%) | 0.077 |
| Mdck | 1.40E-05 |
| Ppb | 0.8949 |
| Vdss | 1.272 |
| Fu | 0.08 |
| Cyp1a2-inh | 0.372 |
| Cyp1a2-sub | 0.119 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.061 |
| Cl | 2.575 |
| T12 | 0.03 |
| H-ht | 0.626 |
| Dili | 0.7 |
| Roa | 0.173 |
| Fdamdd | 0.958 |
| Skinsen | 0.82 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.436 |
| Bcf | 1.922 |
| Igc50 | 4.586 |
| Lc50 | 5.334 |
| Lc50dm | 5.06 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.891 |
| Nr-aromatase | 0.942 |
| Nr-er | 0.289 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.785 |
| Sr-atad5 | 0.033 |
| Sr-hse | 0.951 |
| Sr-mmp | 0.718 |
| Sr-p53 | 0.911 |
| Vol | 481.981 |
| Dense | 0.951 |
| Flex | 30 |
| Nstereo | 0.267 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.502 |
| Fsp3 | 3.862 |
| Mce-18 | 0.536 |
| Natural product-likeness | 78.884 |
| Alarm nmr | -1.505 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |