| General Information | |
|---|---|
| ZINC ID | ZINC000045386118 |
| Molecular Weight (Da) | 414 |
| SMILES | Cc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Br)n1-c1ccccc1 |
| Molecular Formula | C21Br1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.853 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 4.343 |
| Activity (Ki) in nM | 8.318 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.99412971 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.36 |
| Xlogp3 | 5.38 |
| Wlogp | 4.64 |
| Mlogp | 3.86 |
| Silicos-it log p | 3.91 |
| Consensus log p | 4.23 |
| Esol log s | -5.85 |
| Esol solubility (mg/ml) | 5.89E-04 |
| Esol solubility (mol/l) | 1.42E-06 |
| Esol class | Moderately |
| Ali log s | -6.12 |
| Ali solubility (mg/ml) | 3.15E-04 |
| Ali solubility (mol/l) | 7.60E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.14 |
| Silicos-it solubility (mg/ml) | 2.99E-04 |
| Silicos-it solubility (mol/l) | 7.21E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.01 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.391 |
| Logd | 4.482 |
| Logp | 4.509 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 3.28E-05 |
| Ppb | 0.8865 |
| Vdss | 0.961 |
| Fu | 0.0244 |
| Cyp1a2-inh | 0.232 |
| Cyp1a2-sub | 0.189 |
| Cyp2c19-inh | 0.751 |
| Cyp2c19-sub | 0.107 |
| Cl | 1.943 |
| T12 | 0.1 |
| H-ht | 0.693 |
| Dili | 0.07 |
| Roa | 0.445 |
| Fdamdd | 0.682 |
| Skinsen | 0.564 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.847 |
| Bcf | 1.221 |
| Igc50 | 3.895 |
| Lc50 | 5.092 |
| Lc50dm | 5.97 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.624 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.186 |
| Nr-er-lbd | 0.002 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.413 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.81 |
| Sr-mmp | 0.426 |
| Sr-p53 | 0.729 |
| Vol | 374.235 |
| Dense | 1.104 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.796 |
| Fsp3 | 3.771 |
| Mce-18 | 0.524 |
| Natural product-likeness | 70.875 |
| Alarm nmr | -1.076 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |