| General Information | |
|---|---|
| ZINC ID | ZINC000072106343 |
| Molecular Weight (Da) | 457 |
| SMILES | CCCCc1[nH]c2ccc(Br)cc2c(=O)c1C(=O)NC12CC3CC(CC(C3)C1)C2 |
| Molecular Formula | C24Br1N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.16 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 5.584 |
| Activity (Ki) in nM | 1174.898 |
| Polar Surface Area (PSA) | 61.96 |
| 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 | 1.05387735 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.57 |
| Xlogp3 | 6.11 |
| Wlogp | 5.33 |
| Mlogp | 4.01 |
| Silicos-it log p | 6.21 |
| Consensus log p | 5.04 |
| Esol log s | -6.38 |
| Esol solubility (mg/ml) | 1.89E-04 |
| Esol solubility (mol/l) | 4.13E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.19 |
| Ali solubility (mg/ml) | 2.93E-05 |
| Ali solubility (mol/l) | 6.42E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8 |
| Silicos-it solubility (mg/ml) | 4.63E-06 |
| Silicos-it solubility (mol/l) | 1.01E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.75 |
| 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 | 2 |
| Synthetic accessibility | 5.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.558 |
| Logd | 4.356 |
| Logp | 5.655 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 2.33E-05 |
| Ppb | 0.9821 |
| Vdss | 0.947 |
| Fu | 0.01 |
| Cyp1a2-inh | 0.439 |
| Cyp1a2-sub | 0.153 |
| Cyp2c19-inh | 0.778 |
| Cyp2c19-sub | 0.067 |
| Cl | 1.449 |
| T12 | 0.017 |
| H-ht | 0.483 |
| Dili | 0.14 |
| Roa | 0.617 |
| Fdamdd | 0.571 |
| Skinsen | 0.127 |
| Ec | 0.003 |
| Ei | 0.036 |
| Respiratory | 0.925 |
| Bcf | 2.249 |
| Igc50 | 5.001 |
| Lc50 | 5.953 |
| Lc50dm | 6.286 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.893 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.254 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.132 |
| Sr-are | 0.645 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.896 |
| Sr-mmp | 0.69 |
| Sr-p53 | 0.841 |
| Vol | 423.917 |
| Dense | 1.076 |
| Flex | 25 |
| Nstereo | 0.24 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.638 |
| Fsp3 | 3.856 |
| Mce-18 | 0.583 |
| Natural product-likeness | 70.737 |
| Alarm nmr | -0.439 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |