| General Information | |
|---|---|
| ZINC ID | ZINC000095562572 |
| Molecular Weight (Da) | 392 |
| SMILES | CCCn1cc(C(=O)c2ccc(Br)c3ccccc23)c2ccccc21 |
| Molecular Formula | C22Br1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.843 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 6.035 |
| Activity (Ki) in nM | 26.915 |
| Polar Surface Area (PSA) | 22 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.13844239 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.59 |
| Xlogp3 | 6.11 |
| Wlogp | 6.2 |
| Mlogp | 4.35 |
| Silicos-it log p | 5.88 |
| Consensus log p | 5.23 |
| Esol log s | -6.42 |
| Esol solubility (mg/ml) | 0.000149 |
| Esol solubility (mol/l) | 0.00000038 |
| Esol class | Poorly sol |
| Ali log s | -6.35 |
| Ali solubility (mg/ml) | 0.000174 |
| Ali solubility (mol/l) | 0.00000044 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.58 |
| Silicos-it solubility (mg/ml) | 0.00000104 |
| Silicos-it solubility (mol/l) | 2.65E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.35 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 2.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.589 |
| Logd | 4.548 |
| Logp | 6.128 |
| F (20%) | 0.005 |
| F (30%) | 0.284 |
| Mdck | 1.22E-05 |
| Ppb | 0.9872 |
| Vdss | 1.145 |
| Fu | 0.0076 |
| Cyp1a2-inh | 0.893 |
| Cyp1a2-sub | 0.205 |
| Cyp2c19-inh | 0.823 |
| Cyp2c19-sub | 0.066 |
| Cl | 2.65 |
| T12 | 0.012 |
| H-ht | 0.058 |
| Dili | 0.948 |
| Roa | 0.194 |
| Fdamdd | 0.549 |
| Skinsen | 0.323 |
| Ec | 0.003 |
| Ei | 0.961 |
| Respiratory | 0.127 |
| Bcf | 2.21 |
| Igc50 | 5.301 |
| Lc50 | 6.333 |
| Lc50dm | 6.76 |
| Nr-ar | 0.132 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.819 |
| Nr-aromatase | 0.863 |
| Nr-er | 0.733 |
| Nr-er-lbd | 0.768 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.881 |
| Sr-atad5 | 0.583 |
| Sr-hse | 0.15 |
| Sr-mmp | 0.87 |
| Sr-p53 | 0.673 |
| Vol | 367.548 |
| Dense | 1.064 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.379 |
| Synth | 2.11 |
| Fsp3 | 0.136 |
| Mce-18 | 21 |
| Natural product-likeness | -1.019 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |