| General Information | |
|---|---|
| ZINC ID | ZINC000101431586 |
| Molecular Weight (Da) | 487 |
| SMILES | CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2cc(Br)ccc21 |
| Molecular Formula | C25Br1N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.746 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 5.824 |
| Activity (Ki) in nM | 29.512 |
| Polar Surface Area (PSA) | 71.33 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.00869607 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.2 |
| Xlogp3 | 6.08 |
| Wlogp | 5.36 |
| Mlogp | 4.46 |
| Silicos-it log p | 5.09 |
| Consensus log p | 5.04 |
| Esol log s | -6.47 |
| Esol solubility (mg/ml) | 1.65E-04 |
| Esol solubility (mol/l) | 3.39E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.36 |
| Ali solubility (mg/ml) | 2.14E-05 |
| Ali solubility (mol/l) | 4.38E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.97 |
| Silicos-it solubility (mg/ml) | 5.25E-05 |
| Silicos-it solubility (mol/l) | 1.08E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 5.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.315 |
| Logd | 4.502 |
| Logp | 6.172 |
| F (20%) | 0.002 |
| F (30%) | 0.007 |
| Mdck | 2.24E-05 |
| Ppb | 0.9837 |
| Vdss | 0.949 |
| Fu | 0.011 |
| Cyp1a2-inh | 0.318 |
| Cyp1a2-sub | 0.142 |
| Cyp2c19-inh | 0.796 |
| Cyp2c19-sub | 0.099 |
| Cl | 1.38 |
| T12 | 0.008 |
| H-ht | 0.493 |
| Dili | 0.357 |
| Roa | 0.108 |
| Fdamdd | 0.739 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.039 |
| Respiratory | 0.857 |
| Bcf | 1.494 |
| Igc50 | 5.179 |
| Lc50 | 6.17 |
| Lc50dm | 6.701 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.899 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.353 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.492 |
| Sr-are | 0.702 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.955 |
| Sr-mmp | 0.867 |
| Sr-p53 | 0.928 |
| Vol | 450.003 |
| Dense | 1.08 |
| Flex | 25 |
| Nstereo | 0.28 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.539 |
| Fsp3 | 3.751 |
| Mce-18 | 0.6 |
| Natural product-likeness | 72.5 |
| Alarm nmr | -0.663 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |