| General Information | |
|---|---|
| ZINC ID | ZINC000103263968 |
| Molecular Weight (Da) | 464 |
| SMILES | Brc1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1 |
| Molecular Formula | C25Br1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.819 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 6.168 |
| Activity (Ki) in nM | 1698.24 |
| Polar Surface Area (PSA) | 30.29 |
| 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 | 1.15670096 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.39 |
| Xlogp3 | 6.13 |
| Wlogp | 5.48 |
| Mlogp | 5.06 |
| Silicos-it log p | 5.34 |
| Consensus log p | 5.28 |
| Esol log s | -6.65 |
| Esol solubility (mg/ml) | 0.000103 |
| Esol solubility (mol/l) | 0.00000022 |
| Esol class | Poorly sol |
| Ali log s | -6.55 |
| Ali solubility (mg/ml) | 0.000131 |
| Ali solubility (mol/l) | 0.00000028 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.67 |
| Silicos-it solubility (mg/ml) | 0.00000099 |
| Silicos-it solubility (mol/l) | 2.14E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.78 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.59 |
| Logd | 4.637 |
| Logp | 6.222 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.15% |
| Vdss | 3.827 |
| Fu | 1.24% |
| Cyp1a2-inh | 0.499 |
| Cyp1a2-sub | 0.721 |
| Cyp2c19-inh | 0.577 |
| Cyp2c19-sub | 0.311 |
| Cl | 7.27 |
| T12 | 0.014 |
| H-ht | 0.177 |
| Dili | 0.935 |
| Roa | 0.658 |
| Fdamdd | 0.611 |
| Skinsen | 0.447 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.893 |
| Bcf | 1.955 |
| Igc50 | 5.169 |
| Lc50 | 6.831 |
| Lc50dm | 6.095 |
| Nr-ar | 0.505 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.357 |
| Nr-aromatase | 0.783 |
| Nr-er | 0.247 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.716 |
| Sr-atad5 | 0.036 |
| Sr-hse | 0.169 |
| Sr-mmp | 0.383 |
| Sr-p53 | 0.623 |
| Vol | 435.51 |
| Dense | 1.063 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.35 |
| Synth | 2.333 |
| Fsp3 | 0.32 |
| Mce-18 | 55.273 |
| Natural product-likeness | -1.162 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |