| General Information | |
|---|---|
| ZINC ID | ZINC000204962211 |
| Molecular Weight (Da) | 432 |
| SMILES | CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3cc(Br)ccc23)CC1 |
| Molecular Formula | C22Br1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.462 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.759 |
| Activity (Ki) in nM | 1000 |
| Polar Surface Area (PSA) | 28.48 |
| 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 | 0.86609125 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 4.29 |
| Xlogp3 | 4.63 |
| Wlogp | 4 |
| Mlogp | 3.71 |
| Silicos-it log p | 3.98 |
| Consensus log p | 4.12 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 0.00191 |
| Esol solubility (mol/l) | 0.00000442 |
| Esol class | Moderately |
| Ali log s | -4.95 |
| Ali solubility (mg/ml) | 0.00481 |
| Ali solubility (mol/l) | 0.0000111 |
| Ali class | Moderately |
| Silicos-it logsw | -5.57 |
| Silicos-it solubility (mg/ml) | 0.00117 |
| Silicos-it solubility (mol/l) | 0.00000272 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.65 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.47 |
| Logd | 4.17 |
| Logp | 5.309 |
| F (20%) | 0.01 |
| F (30%) | 0.064 |
| Mdck | - |
| Ppb | 90.91% |
| Vdss | 1.672 |
| Fu | 4.83% |
| Cyp1a2-inh | 0.335 |
| Cyp1a2-sub | 0.955 |
| Cyp2c19-inh | 0.717 |
| Cyp2c19-sub | 0.838 |
| Cl | 3.437 |
| T12 | 0.018 |
| H-ht | 0.519 |
| Dili | 0.824 |
| Roa | 0.92 |
| Fdamdd | 0.509 |
| Skinsen | 0.464 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.957 |
| Bcf | 1.447 |
| Igc50 | 4.472 |
| Lc50 | 5.215 |
| Lc50dm | 4.558 |
| Nr-ar | 0.536 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.144 |
| Nr-aromatase | 0.024 |
| Nr-er | 0.135 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.315 |
| Sr-atad5 | 0.066 |
| Sr-hse | 0.455 |
| Sr-mmp | 0.024 |
| Sr-p53 | 0.02 |
| Vol | 402.724 |
| Dense | 1.071 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.697 |
| Synth | 2.318 |
| Fsp3 | 0.591 |
| Mce-18 | 54 |
| Natural product-likeness | -1.352 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |