| General Information | |
|---|---|
| ZINC ID | ZINC000103252271 |
| Molecular Weight (Da) | 537 |
| SMILES | O=C(CCc1nc(-c2ccc(F)cc2Br)no1)Nc1ccc2c(c1)c1ccccc1n2CCCO |
| Molecular Formula | C26Br1F1N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.333 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 4.476 |
| Activity (Ki) in nM | 33.113 |
| Polar Surface Area (PSA) | 93.18 |
| 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 | 1.05229854 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.7 |
| Xlogp3 | 4.72 |
| Wlogp | 5.93 |
| Mlogp | 3.62 |
| Silicos-it log p | 5.52 |
| Consensus log p | 4.7 |
| Esol log s | -6.06 |
| Esol solubility (mg/ml) | 4.69E-04 |
| Esol solubility (mol/l) | 8.73E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.41 |
| Ali solubility (mg/ml) | 2.11E-04 |
| Ali solubility (mol/l) | 3.93E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.99 |
| Silicos-it solubility (mg/ml) | 5.44E-08 |
| Silicos-it solubility (mol/l) | 1.01E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.23 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.701 |
| Logd | 3.631 |
| Logp | 4.706 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | 1.16E-05 |
| Ppb | 0.9923 |
| Vdss | 1.57 |
| Fu | 0.0112 |
| Cyp1a2-inh | 0.961 |
| Cyp1a2-sub | 0.152 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.06 |
| Cl | 2.648 |
| T12 | 0.067 |
| H-ht | 0.968 |
| Dili | 0.979 |
| Roa | 0.403 |
| Fdamdd | 0.932 |
| Skinsen | 0.103 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.939 |
| Bcf | 1.679 |
| Igc50 | 4.553 |
| Lc50 | 5.252 |
| Lc50dm | 6.004 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.427 |
| Nr-ahr | 0.966 |
| Nr-aromatase | 0.197 |
| Nr-er | 0.406 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.672 |
| Sr-are | 0.869 |
| Sr-atad5 | 0.138 |
| Sr-hse | 0.115 |
| Sr-mmp | 0.861 |
| Sr-p53 | 0.84 |
| Vol | 479.541 |
| Dense | 1.118 |
| Flex | 27 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.265 |
| Fsp3 | 2.491 |
| Mce-18 | 0.192 |
| Natural product-likeness | 27 |
| Alarm nmr | -1.82 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |