| General Information | |
|---|---|
| ZINC ID | ZINC000040861239 |
| Molecular Weight (Da) | 503 |
| SMILES | C[C@H](CO)NC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCc1cccc(Br)c1 |
| Molecular Formula | C28Br1N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 145.101 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 32 |
| LogP | 7.636 |
| Activity (Ki) in nM | 1047.129 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.93512404 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.2 |
| Xlogp3 | 5.19 |
| Wlogp | 7.22 |
| Mlogp | 3.22 |
| Silicos-it log p | 4.51 |
| Consensus log p | 4.49 |
| Esol log s | -5.88 |
| Esol solubility (mg/ml) | 0.000577 |
| Esol solubility (mol/l) | 0.00000132 |
| Esol class | Moderately |
| Ali log s | -6.72 |
| Ali solubility (mg/ml) | 0.0000841 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.51 |
| Silicos-it solubility (mg/ml) | 0.00000135 |
| Silicos-it solubility (mol/l) | 3.08E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| Lipinski number of violations | 0 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.738 |
| Logd | 3.624 |
| Logp | 3.508 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 9.85E-05 |
| Ppb | 1.0008 |
| Vdss | 2.197 |
| Fu | 0.0114 |
| Cyp1a2-inh | 0.337 |
| Cyp1a2-sub | 0.734 |
| Cyp2c19-inh | 0.872 |
| Cyp2c19-sub | 0.071 |
| Cl | 3.041 |
| T12 | 0.956 |
| H-ht | 0.308 |
| Dili | 0.039 |
| Roa | 0.004 |
| Fdamdd | 0.629 |
| Skinsen | 0.962 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.749 |
| Bcf | 1.579 |
| Igc50 | 5.265 |
| Lc50 | 2.401 |
| Lc50dm | 4.506 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.192 |
| Nr-er | 0.064 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.752 |
| Sr-are | 0.674 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.942 |
| Sr-mmp | 0.557 |
| Sr-p53 | 0.147 |
| Vol | 511.057 |
| Dense | 0.981 |
| Flex | 1.636 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.175 |
| Synth | 3.316 |
| Fsp3 | 0.464 |
| Mce-18 | 14 |
| Natural product-likeness | 0.24 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |