| General Information | |
|---|---|
| ZINC ID | ZINC000096908245 |
| Molecular Weight (Da) | 411 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(CC)cc12 |
| Molecular Formula | C24N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.804 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 4.289 |
| Activity (Ki) in nM | 120.226 |
| 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 | 0.78972983 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.71 |
| Ilogp | 3.45 |
| Xlogp3 | 5.23 |
| Wlogp | 3.95 |
| Mlogp | 4.12 |
| Silicos-it log p | 3.66 |
| Consensus log p | 4.08 |
| Esol log s | -5.37 |
| Esol solubility (mg/ml) | 0.00173 |
| Esol solubility (mol/l) | 0.00000422 |
| Esol class | Moderately |
| Ali log s | -6.41 |
| Ali solubility (mg/ml) | 0.000158 |
| Ali solubility (mol/l) | 0.00000038 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.57 |
| Silicos-it solubility (mg/ml) | 0.0011 |
| Silicos-it solubility (mol/l) | 0.00000267 |
| Silicos-it class | Moderately 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 | 5.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.521 |
| Logd | 4.655 |
| Logp | 4.544 |
| F (20%) | 0.002 |
| F (30%) | 0.07 |
| Mdck | - |
| Ppb | 78.15% |
| Vdss | 1.204 |
| Fu | 7.94% |
| Cyp1a2-inh | 0.237 |
| Cyp1a2-sub | 0.247 |
| Cyp2c19-inh | 0.841 |
| Cyp2c19-sub | 0.125 |
| Cl | 8.618 |
| T12 | 0.062 |
| H-ht | 0.368 |
| Dili | 0.21 |
| Roa | 0.006 |
| Fdamdd | 0.671 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.278 |
| Bcf | 1.191 |
| Igc50 | 4.163 |
| Lc50 | 4.953 |
| Lc50dm | 5.979 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.11 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.206 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.651 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.739 |
| Sr-mmp | 0.355 |
| Sr-p53 | 0.536 |
| Vol | 429.263 |
| Dense | 0.956 |
| 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 | - |
| Toxicophores | 1 |
| Qed | 0.703 |
| Synth | 4.098 |
| Fsp3 | 0.708 |
| Mce-18 | 69.659 |
| Natural product-likeness | -1.043 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |