| General Information | |
|---|---|
| ZINC ID | ZINC000096908218 |
| Molecular Weight (Da) | 475 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)c(Br)c12 |
| Molecular Formula | C23Br1N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.903 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 4.37 |
| Activity (Ki) in nM | 218.776 |
| 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 | 1.08761894 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.48 |
| Xlogp3 | 5.49 |
| Wlogp | 4.46 |
| Mlogp | 4.49 |
| Silicos-it log p | 3.94 |
| Consensus log p | 4.37 |
| Esol log s | -6.01 |
| Esol solubility (mg/ml) | 4.69E-04 |
| Esol solubility (mol/l) | 9.86E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.68 |
| Ali solubility (mg/ml) | 9.83E-05 |
| Ali solubility (mol/l) | 2.07E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.96 |
| Silicos-it solubility (mg/ml) | 5.26E-04 |
| Silicos-it solubility (mol/l) | 1.11E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 5.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.551 |
| Logd | 5.043 |
| Logp | 4.791 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | 2.97E-05 |
| Ppb | 0.9399 |
| Vdss | 1.249 |
| Fu | 0.0169 |
| Cyp1a2-inh | 0.217 |
| Cyp1a2-sub | 0.19 |
| Cyp2c19-inh | 0.846 |
| Cyp2c19-sub | 0.308 |
| Cl | 6.982 |
| T12 | 0.045 |
| H-ht | 0.454 |
| Dili | 0.232 |
| Roa | 0.02 |
| Fdamdd | 0.736 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.723 |
| Bcf | 1.156 |
| Igc50 | 4.262 |
| Lc50 | 5.469 |
| Lc50dm | 6.363 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.231 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.167 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.032 |
| Sr-are | 0.528 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.79 |
| Sr-mmp | 0.229 |
| Sr-p53 | 0.372 |
| Vol | 431.251 |
| Dense | 1.099 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.628 |
| Fsp3 | 4.111 |
| Mce-18 | 0.696 |
| Natural product-likeness | 72.872 |
| Alarm nmr | -1.147 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |