| General Information | |
|---|---|
| ZINC ID | ZINC000058574701 |
| Molecular Weight (Da) | 473 |
| SMILES | CCCCCn1cc(C(=O)N[C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c(=O)c2cc(Br)ccc21 |
| Molecular Formula | C25Br1N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.778 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 6.327 |
| Activity (Ki) in nM | 5.012 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.945 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.06 |
| Xlogp3 | 6.64 |
| Wlogp | 5.9 |
| Mlogp | 4.21 |
| Silicos-it log p | 5.98 |
| Consensus log p | 5.36 |
| Esol log s | -6.74 |
| Esol solubility (mg/ml) | 0.0000855 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -7.51 |
| Ali solubility (mg/ml) | 0.0000145 |
| Ali solubility (mol/l) | 3.06E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.11 |
| Silicos-it solubility (mg/ml) | 0.00000368 |
| Silicos-it solubility (mol/l) | 7.78E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.47 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 4.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.496 |
| Logd | 4.39 |
| Logp | 6.511 |
| F (20%) | 0.003 |
| F (30%) | 0.608 |
| Mdck | 1.62E-05 |
| Ppb | 0.9684 |
| Vdss | 0.895 |
| Fu | 0.0393 |
| Cyp1a2-inh | 0.177 |
| Cyp1a2-sub | 0.303 |
| Cyp2c19-inh | 0.761 |
| Cyp2c19-sub | 0.239 |
| Cl | 2.419 |
| T12 | 0.029 |
| H-ht | 0.292 |
| Dili | 0.346 |
| Roa | 0.137 |
| Fdamdd | 0.958 |
| Skinsen | 0.63 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.31 |
| Bcf | 2.306 |
| Igc50 | 5.231 |
| Lc50 | 6.16 |
| Lc50dm | 6.649 |
| Nr-ar | 0.264 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.128 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.137 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.093 |
| Sr-are | 0.487 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.474 |
| Sr-mmp | 0.81 |
| Sr-p53 | 0.575 |
| Vol | 449.769 |
| Dense | 1.05 |
| Flex | 0.333 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.532 |
| Synth | 4.273 |
| Fsp3 | 0.6 |
| Mce-18 | 90.45 |
| Natural product-likeness | -0.149 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |