| General Information | |
|---|---|
| ZINC ID | ZINC000013472859 |
| Molecular Weight (Da) | 433 |
| SMILES | CCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccc(Br)cc1 |
| Molecular Formula | C21Br1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.862 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 5.645 |
| Activity (Ki) in nM | 63.0957 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 1.045 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.96 |
| Xlogp3 | 5.36 |
| Wlogp | 4.56 |
| Mlogp | 3.98 |
| Silicos-it log p | 4.33 |
| Consensus log p | 4.44 |
| Esol log s | -5.68 |
| Esol solubility (mg/ml) | 0.000911 |
| Esol solubility (mol/l) | 0.0000021 |
| Esol class | Moderately |
| Ali log s | -6.17 |
| Ali solubility (mg/ml) | 0.000295 |
| Ali solubility (mol/l) | 0.00000068 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.79 |
| Silicos-it solubility (mg/ml) | 0.0000704 |
| Silicos-it solubility (mol/l) | 0.00000016 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.14 |
| 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 | 3 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.328 |
| Logd | 4.452 |
| Logp | 4.842 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.96% |
| Vdss | 1.153 |
| Fu | 2.38% |
| Cyp1a2-inh | 0.126 |
| Cyp1a2-sub | 0.878 |
| Cyp2c19-inh | 0.823 |
| Cyp2c19-sub | 0.807 |
| Cl | 6.474 |
| T12 | 0.023 |
| H-ht | 0.396 |
| Dili | 0.824 |
| Roa | 0.873 |
| Fdamdd | 0.201 |
| Skinsen | 0.083 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.898 |
| Bcf | 1.622 |
| Igc50 | 4.721 |
| Lc50 | 5.96 |
| Lc50dm | 5.733 |
| Nr-ar | 0.047 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.495 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.442 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.355 |
| Sr-are | 0.63 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.355 |
| Sr-mmp | 0.891 |
| Sr-p53 | 0.776 |
| Vol | 402.345 |
| Dense | 1.074 |
| Flex | 0.444 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.63 |
| Synth | 2.481 |
| Fsp3 | 0.524 |
| Mce-18 | 39.312 |
| Natural product-likeness | -1.19 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |