| General Information | |
|---|---|
| ZINC ID | ZINC000058569101 |
| Molecular Weight (Da) | 419 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(Br)ccc21 |
| Molecular Formula | C21Br1N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.892 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 5.717 |
| Activity (Ki) in nM | 891.251 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.95205909 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.74 |
| Xlogp3 | 5.48 |
| Wlogp | 5.02 |
| Mlogp | 3.38 |
| Silicos-it log p | 5 |
| Consensus log p | 4.52 |
| Esol log s | -5.72 |
| Esol solubility (mg/ml) | 0.000808 |
| Esol solubility (mol/l) | 0.00000193 |
| Esol class | Moderately |
| Ali log s | -6.31 |
| Ali solubility (mg/ml) | 0.000205 |
| Ali solubility (mol/l) | 0.00000048 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.98 |
| Silicos-it solubility (mg/ml) | 0.0000437 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.97 |
| 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 | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.91 |
| Logd | 3.384 |
| Logp | 5.486 |
| F (20%) | 0.003 |
| F (30%) | 0.009 |
| Mdck | 1.77E-05 |
| Ppb | 0.9663 |
| Vdss | 1.359 |
| Fu | 0.022 |
| Cyp1a2-inh | 0.499 |
| Cyp1a2-sub | 0.183 |
| Cyp2c19-inh | 0.768 |
| Cyp2c19-sub | 0.121 |
| Cl | 2.256 |
| T12 | 0.031 |
| H-ht | 0.226 |
| Dili | 0.653 |
| Roa | 0.723 |
| Fdamdd | 0.843 |
| Skinsen | 0.635 |
| Ec | 0.003 |
| Ei | 0.033 |
| Respiratory | 0.221 |
| Bcf | 1.156 |
| Igc50 | 4.987 |
| Lc50 | 5.244 |
| Lc50dm | 5.868 |
| Nr-ar | 0.478 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.711 |
| Nr-aromatase | 0.898 |
| Nr-er | 0.255 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.324 |
| Sr-are | 0.482 |
| Sr-atad5 | 0.043 |
| Sr-hse | 0.699 |
| Sr-mmp | 0.815 |
| Sr-p53 | 0.808 |
| Vol | 389.142 |
| Dense | 1.074 |
| Flex | 0.368 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.669 |
| Synth | 2.184 |
| Fsp3 | 0.524 |
| Mce-18 | 40.375 |
| Natural product-likeness | -1.199 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |