| General Information | |
|---|---|
| ZINC ID | ZINC000040980180 |
| Molecular Weight (Da) | 469 |
| SMILES | C=CCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21 |
| Molecular Formula | C25Br1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.538 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 5.611 |
| Activity (Ki) in nM | 691.831 |
| 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 | 0.91157251 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.48 |
| Xlogp3 | 6.01 |
| Wlogp | 5.43 |
| Mlogp | 4.13 |
| Silicos-it log p | 5.55 |
| Consensus log p | 5.12 |
| Esol log s | -6.32 |
| Esol solubility (mg/ml) | 0.000224 |
| Esol solubility (mol/l) | 0.00000047 |
| Esol class | Poorly sol |
| Ali log s | -6.86 |
| Ali solubility (mg/ml) | 0.0000647 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.22 |
| Silicos-it solubility (mg/ml) | 0.0000285 |
| Silicos-it solubility (mol/l) | 6.08E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| 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 | 5.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.721 |
| Logd | 4.217 |
| Logp | 5.684 |
| F (20%) | 0.005 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 93.19% |
| Vdss | 1.022 |
| Fu | 2.44% |
| Cyp1a2-inh | 0.352 |
| Cyp1a2-sub | 0.124 |
| Cyp2c19-inh | 0.813 |
| Cyp2c19-sub | 0.075 |
| Cl | 1.635 |
| T12 | 0.008 |
| H-ht | 0.299 |
| Dili | 0.203 |
| Roa | 0.184 |
| Fdamdd | 0.732 |
| Skinsen | 0.128 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.769 |
| Bcf | 2.619 |
| Igc50 | 4.826 |
| Lc50 | 6.047 |
| Lc50dm | 6.418 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.789 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.309 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.604 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.934 |
| Sr-mmp | 0.655 |
| Sr-p53 | 0.772 |
| Vol | 438.576 |
| Dense | 1.067 |
| Flex | 0.269 |
| 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 | 0.453 |
| Synth | 3.831 |
| Fsp3 | 0.52 |
| Mce-18 | 70.737 |
| Natural product-likeness | -0.821 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |