| General Information | |
|---|---|
| ZINC ID | ZINC000040973921 |
| Molecular Weight (Da) | 471 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21 |
| Molecular Formula | C25Br1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.494 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 6.001 |
| Activity (Ki) in nM | 14.454 |
| 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 | 0.95749509 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.57 |
| Xlogp3 | 6.34 |
| Wlogp | 5.65 |
| Mlogp | 4.21 |
| Silicos-it log p | 5.56 |
| Consensus log p | 5.27 |
| Esol log s | -6.54 |
| Esol solubility (mg/ml) | 0.000135 |
| Esol solubility (mol/l) | 0.00000028 |
| Esol class | Poorly sol |
| Ali log s | -7.2 |
| Ali solubility (mg/ml) | 0.0000295 |
| Ali solubility (mol/l) | 6.26E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.56 |
| Silicos-it solubility (mg/ml) | 0.000013 |
| Silicos-it solubility (mol/l) | 2.75E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.67 |
| 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 | 5.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.806 |
| Logd | 4.446 |
| Logp | 5.963 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 2.41E-05 |
| Ppb | 0.9627 |
| Vdss | 1.022 |
| Fu | 0.0185 |
| Cyp1a2-inh | 0.224 |
| Cyp1a2-sub | 0.154 |
| Cyp2c19-inh | 0.772 |
| Cyp2c19-sub | 0.097 |
| Cl | 1.664 |
| T12 | 0.008 |
| H-ht | 0.377 |
| Dili | 0.306 |
| Roa | 0.329 |
| Fdamdd | 0.67 |
| Skinsen | 0.099 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.35 |
| Bcf | 2.7 |
| Igc50 | 5.099 |
| Lc50 | 6.072 |
| Lc50dm | 6.49 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.797 |
| Nr-aromatase | 0.042 |
| Nr-er | 0.279 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.635 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.936 |
| Sr-mmp | 0.793 |
| Sr-p53 | 0.829 |
| Vol | 441.213 |
| Dense | 1.066 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.554 |
| Synth | 3.664 |
| Fsp3 | 0.6 |
| Mce-18 | 70 |
| Natural product-likeness | -1.059 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |