| General Information | |
|---|---|
| ZINC ID | ZINC000014975854 |
| Molecular Weight (Da) | 490 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCBr)cc23)C1(C)C |
| Molecular Formula | C26Br1N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.363 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 5.371 |
| Activity (Ki) in nM | 72.444 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 1.0590496 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.76 |
| Xlogp3 | 5.78 |
| Wlogp | 6.49 |
| Mlogp | 3.85 |
| Silicos-it log p | 6.72 |
| Consensus log p | 5.52 |
| Esol log s | -6.14 |
| Esol solubility (mg/ml) | 3.53E-04 |
| Esol solubility (mol/l) | 7.19E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.4 |
| Ali solubility (mg/ml) | 1.96E-04 |
| Ali solubility (mol/l) | 3.99E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.88 |
| Silicos-it solubility (mg/ml) | 6.48E-06 |
| Silicos-it solubility (mol/l) | 1.32E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.19 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.355 |
| Logd | 4.476 |
| Logp | 6.358 |
| F (20%) | 0.068 |
| F (30%) | 0.312 |
| Mdck | 1.51E-05 |
| Ppb | 0.9789 |
| Vdss | 1.018 |
| Fu | 0.0192 |
| Cyp1a2-inh | 0.075 |
| Cyp1a2-sub | 0.396 |
| Cyp2c19-inh | 0.749 |
| Cyp2c19-sub | 0.239 |
| Cl | 3.909 |
| T12 | 0.014 |
| H-ht | 0.749 |
| Dili | 0.61 |
| Roa | 0.955 |
| Fdamdd | 0.916 |
| Skinsen | 0.108 |
| Ec | 0.003 |
| Ei | 0.05 |
| Respiratory | 0.899 |
| Bcf | 1.418 |
| Igc50 | 5.232 |
| Lc50 | 6.481 |
| Lc50dm | 6.915 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.559 |
| Nr-aromatase | 0.979 |
| Nr-er | 0.486 |
| Nr-er-lbd | 0.123 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.816 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.864 |
| Sr-mmp | 0.884 |
| Sr-p53 | 0.827 |
| Vol | 467.495 |
| Dense | 1.046 |
| Flex | 20 |
| Nstereo | 0.45 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 4 |
| Synth | 0.229 |
| Fsp3 | 2.883 |
| Mce-18 | 0.654 |
| Natural product-likeness | 61.674 |
| Alarm nmr | -0.478 |
| Bms | 3 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |