| General Information | |
|---|---|
| ZINC ID | ZINC000066251445 |
| Molecular Weight (Da) | 415 |
| SMILES | OC[C@@H]1CCCN(Cc2cccc(-c3nc(-c4cccc(C(F)(F)F)c4)c[nH]3)c2)C1 |
| Molecular Formula | C23F3N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.826 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 4.151 |
| Activity (Ki) in nM | 61.66 |
| Polar Surface Area (PSA) | 52.15 |
| 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 | 0.83428788 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.19 |
| Xlogp3 | 4.17 |
| Wlogp | 5.59 |
| Mlogp | 3.45 |
| Silicos-it log p | 5.47 |
| Consensus log p | 4.37 |
| Esol log s | -5.07 |
| Esol solubility (mg/ml) | 3.57E-03 |
| Esol solubility (mol/l) | 8.59E-06 |
| Esol class | Moderately |
| Ali log s | -4.97 |
| Ali solubility (mg/ml) | 4.42E-03 |
| Ali solubility (mol/l) | 1.06E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.79 |
| Silicos-it solubility (mg/ml) | 6.71E-06 |
| Silicos-it solubility (mol/l) | 1.61E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.87 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.219 |
| Logd | 4.228 |
| Logp | 4.459 |
| F (20%) | 0.049 |
| F (30%) | 0.216 |
| Mdck | 5.87E-06 |
| Ppb | 0.9648 |
| Vdss | 2.156 |
| Fu | 0.0385 |
| Cyp1a2-inh | 0.781 |
| Cyp1a2-sub | 0.731 |
| Cyp2c19-inh | 0.49 |
| Cyp2c19-sub | 0.082 |
| Cl | 9.703 |
| T12 | 0.173 |
| H-ht | 0.861 |
| Dili | 0.402 |
| Roa | 0.213 |
| Fdamdd | 0.93 |
| Skinsen | 0.114 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.879 |
| Bcf | 2.095 |
| Igc50 | 4.885 |
| Lc50 | 5.921 |
| Lc50dm | 6.378 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.415 |
| Nr-aromatase | 0.929 |
| Nr-er | 0.292 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.288 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.745 |
| Sr-mmp | 0.406 |
| Sr-p53 | 0.486 |
| Vol | 411.03 |
| Dense | 1.01 |
| Flex | 23 |
| Nstereo | 0.261 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.619 |
| Fsp3 | 3.035 |
| Mce-18 | 0.348 |
| Natural product-likeness | 76.419 |
| Alarm nmr | -1.216 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |