| General Information | |
|---|---|
| ZINC ID | ZINC000211010340 |
| Molecular Weight (Da) | 420 |
| SMILES | O=C(NC1CCCCC1)c1cc2cc(Br)cc(OCC3CC3)c2oc1=O |
| Molecular Formula | C20Br1N1O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.239 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.63 |
| Activity (Ki) in nM | 741.31 |
| Polar Surface Area (PSA) | 68.54 |
| 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 | 0.85336053 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.42 |
| Xlogp3 | 4.61 |
| Wlogp | 4.34 |
| Mlogp | 3.41 |
| Silicos-it log p | 4.74 |
| Consensus log p | 4.11 |
| Esol log s | -5.24 |
| Esol solubility (mg/ml) | 2.43E-03 |
| Esol solubility (mol/l) | 5.77E-06 |
| Esol class | Moderately |
| Ali log s | -5.77 |
| Ali solubility (mg/ml) | 7.07E-04 |
| Ali solubility (mol/l) | 1.68E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.55 |
| Silicos-it solubility (mg/ml) | 1.19E-04 |
| Silicos-it solubility (mol/l) | 2.82E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.59 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.294 |
| Logd | 3.921 |
| Logp | 4.86 |
| F (20%) | 0.002 |
| F (30%) | 0.024 |
| Mdck | 3.16E-05 |
| Ppb | 0.9887 |
| Vdss | 1.077 |
| Fu | 0.017 |
| Cyp1a2-inh | 0.729 |
| Cyp1a2-sub | 0.164 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.109 |
| Cl | 1.574 |
| T12 | 0.098 |
| H-ht | 0.87 |
| Dili | 0.904 |
| Roa | 0.964 |
| Fdamdd | 0.924 |
| Skinsen | 0.32 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.242 |
| Bcf | 1.456 |
| Igc50 | 4.7 |
| Lc50 | 4.502 |
| Lc50dm | 5.579 |
| Nr-ar | 0.312 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.873 |
| Nr-aromatase | 0.657 |
| Nr-er | 0.267 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.711 |
| Sr-are | 0.509 |
| Sr-atad5 | 0.03 |
| Sr-hse | 0.259 |
| Sr-mmp | 0.643 |
| Sr-p53 | 0.896 |
| Vol | 369.873 |
| Dense | 1.133 |
| Flex | 22 |
| Nstereo | 0.273 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.728 |
| Fsp3 | 2.424 |
| Mce-18 | 0.5 |
| Natural product-likeness | 54.6 |
| Alarm nmr | -0.733 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |