| General Information | |
|---|---|
| ZINC ID | ZINC000103263600 |
| Molecular Weight (Da) | 369 |
| SMILES | CCCCn1cc(Br)cc(C(=O)NC2CCCCCC2)c1=O |
| Molecular Formula | C17Br1N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.372 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 4.47 |
| Activity (Ki) in nM | 5.129 |
| 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 | 0.84 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.85 |
| Xlogp3 | 3.89 |
| Wlogp | 3.86 |
| Mlogp | 3.23 |
| Silicos-it log p | 3.78 |
| Consensus log p | 3.72 |
| Esol log s | -4.39 |
| Esol solubility (mg/ml) | 0.0152 |
| Esol solubility (mol/l) | 0.0000411 |
| Esol class | Moderately |
| Ali log s | -4.66 |
| Ali solubility (mg/ml) | 0.00806 |
| Ali solubility (mol/l) | 0.0000218 |
| Ali class | Moderately |
| Silicos-it logsw | -5.22 |
| Silicos-it solubility (mg/ml) | 0.00221 |
| Silicos-it solubility (mol/l) | 0.00000598 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.79 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.924 |
| Logd | 3.411 |
| Logp | 4.381 |
| F (20%) | 0.003 |
| F (30%) | 0.023 |
| Mdck | 2.41E-05 |
| Ppb | 0.954 |
| Vdss | 1.041 |
| Fu | 0.0372 |
| Cyp1a2-inh | 0.694 |
| Cyp1a2-sub | 0.266 |
| Cyp2c19-inh | 0.821 |
| Cyp2c19-sub | 0.37 |
| Cl | 2.502 |
| T12 | 0.086 |
| H-ht | 0.234 |
| Dili | 0.431 |
| Roa | 0.654 |
| Fdamdd | 0.172 |
| Skinsen | 0.446 |
| Ec | 0.004 |
| Ei | 0.048 |
| Respiratory | 0.093 |
| Bcf | 0.756 |
| Igc50 | 4.511 |
| Lc50 | 5.188 |
| Lc50dm | 5.08 |
| Nr-ar | 0.35 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.045 |
| Nr-aromatase | 0.501 |
| Nr-er | 0.203 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.045 |
| Sr-are | 0.198 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.501 |
| Sr-mmp | 0.628 |
| Sr-p53 | 0.273 |
| Vol | 333.787 |
| Dense | 1.103 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.802 |
| Synth | 2.177 |
| Fsp3 | 0.647 |
| Mce-18 | 30 |
| Natural product-likeness | -1.341 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |