| General Information | |
|---|---|
| ZINC ID | ZINC000096908214 |
| Molecular Weight (Da) | 449 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccoc3)cc12 |
| Molecular Formula | C26N4O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.789 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 4.025 |
| Activity (Ki) in nM | 10 |
| 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 | 0.99770379 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.61 |
| Xlogp3 | 5.13 |
| Wlogp | 4.64 |
| Mlogp | 3.54 |
| Silicos-it log p | 3.69 |
| Consensus log p | 4.12 |
| Esol log s | -5.64 |
| Esol solubility (mg/ml) | 1.03E-03 |
| Esol solubility (mol/l) | 2.30E-06 |
| Esol class | Moderately |
| Ali log s | -6.59 |
| Ali solubility (mg/ml) | 1.16E-04 |
| Ali solubility (mol/l) | 2.59E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.47 |
| Silicos-it solubility (mg/ml) | 1.50E-04 |
| Silicos-it solubility (mol/l) | 3.35E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.39 |
| 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 | 6.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.123 |
| Logd | 5.09 |
| Logp | 5.024 |
| F (20%) | 0.003 |
| F (30%) | 0.649 |
| Mdck | 3.48E-05 |
| Ppb | 0.8764 |
| Vdss | 1.95 |
| Fu | 0.0339 |
| Cyp1a2-inh | 0.224 |
| Cyp1a2-sub | 0.115 |
| Cyp2c19-inh | 0.833 |
| Cyp2c19-sub | 0.063 |
| Cl | 8.963 |
| T12 | 0.048 |
| H-ht | 0.358 |
| Dili | 0.222 |
| Roa | 0.683 |
| Fdamdd | 0.605 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.72 |
| Bcf | 1.32 |
| Igc50 | 4.274 |
| Lc50 | 5.632 |
| Lc50dm | 6.346 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.305 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.351 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.774 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.53 |
| Sr-mmp | 0.614 |
| Sr-p53 | 0.718 |
| Vol | 458.816 |
| Dense | 0.977 |
| Flex | 29 |
| Nstereo | 0.276 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.534 |
| Fsp3 | 4.197 |
| Mce-18 | 0.577 |
| Natural product-likeness | 79.61 |
| Alarm nmr | -0.893 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |