| General Information | |
|---|---|
| ZINC ID | ZINC000040424906 |
| Molecular Weight (Da) | 455 |
| SMILES | C=CCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21 |
| Molecular Formula | C24Br1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.937 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 5.154 |
| Activity (Ki) in nM | 2691.53 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.9 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.75 |
| Xlogp3 | 5.65 |
| Wlogp | 5.04 |
| Mlogp | 3.93 |
| Silicos-it log p | 5.16 |
| Consensus log p | 4.7 |
| Esol log s | -6.08 |
| Esol solubility (mg/ml) | 0.000377 |
| Esol solubility (mol/l) | 0.00000082 |
| Esol class | Poorly sol |
| Ali log s | -6.49 |
| Ali solubility (mg/ml) | 0.000148 |
| Ali solubility (mol/l) | 0.00000032 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.83 |
| Silicos-it solubility (mg/ml) | 0.000068 |
| Silicos-it solubility (mol/l) | 0.00000014 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.07 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.589 |
| Logd | 4.003 |
| Logp | 5.289 |
| F (20%) | 0.005 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 90.45% |
| Vdss | 1.018 |
| Fu | 3.79% |
| Cyp1a2-inh | 0.404 |
| Cyp1a2-sub | 0.122 |
| Cyp2c19-inh | 0.807 |
| Cyp2c19-sub | 0.081 |
| Cl | 1.626 |
| T12 | 0.011 |
| H-ht | 0.29 |
| Dili | 0.226 |
| Roa | 0.186 |
| Fdamdd | 0.677 |
| Skinsen | 0.09 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.749 |
| Bcf | 2.433 |
| Igc50 | 4.604 |
| Lc50 | 5.934 |
| Lc50dm | 6.405 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.732 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.349 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.552 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.92 |
| Sr-mmp | 0.488 |
| Sr-p53 | 0.647 |
| Vol | 421.28 |
| Dense | 1.078 |
| Flex | 0.231 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.643 |
| Synth | 3.87 |
| Fsp3 | 0.5 |
| Mce-18 | 71.556 |
| Natural product-likeness | -0.843 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |