| General Information | |
|---|---|
| ZINC ID | ZINC000095573569 |
| Molecular Weight (Da) | 496 |
| SMILES | CCCCCn1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(=O)c2ccc(Br)cc21 |
| Molecular Formula | C22Br1Cl2N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.101 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 6.771 |
| Activity (Ki) in nM | 128.825 |
| 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 | 1.07921326 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.46 |
| Xlogp3 | 6.97 |
| Wlogp | 6.04 |
| Mlogp | 4.32 |
| Silicos-it log p | 6.59 |
| Consensus log p | 5.68 |
| Esol log s | -7.19 |
| Esol solubility (mg/ml) | 0.0000322 |
| Esol solubility (mol/l) | 6.49E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.86 |
| Ali solubility (mg/ml) | 0.0000069 |
| Ali solubility (mol/l) | 1.39E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.62 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.39E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.38 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 2.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.451 |
| Logd | 3.11 |
| Logp | 6.148 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 9.93E-06 |
| Ppb | 0.9909 |
| Vdss | 1.701 |
| Fu | 0.0165 |
| Cyp1a2-inh | 0.602 |
| Cyp1a2-sub | 0.21 |
| Cyp2c19-inh | 0.807 |
| Cyp2c19-sub | 0.074 |
| Cl | 2.686 |
| T12 | 0.031 |
| H-ht | 0.166 |
| Dili | 0.88 |
| Roa | 0.577 |
| Fdamdd | 0.862 |
| Skinsen | 0.373 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.041 |
| Bcf | 2.647 |
| Igc50 | 5.289 |
| Lc50 | 6.229 |
| Lc50dm | 6.557 |
| Nr-ar | 0.506 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.817 |
| Nr-aromatase | 0.89 |
| Nr-er | 0.167 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.033 |
| Sr-are | 0.535 |
| Sr-atad5 | 0.092 |
| Sr-hse | 0.481 |
| Sr-mmp | 0.826 |
| Sr-p53 | 0.618 |
| Vol | 428.95 |
| Dense | 1.152 |
| Flex | 0.421 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.397 |
| Synth | 2.232 |
| Fsp3 | 0.273 |
| Mce-18 | 19 |
| Natural product-likeness | -1.377 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |