| General Information | |
|---|---|
| ZINC ID | ZINC000045299752 |
| Molecular Weight (Da) | 276 |
| SMILES | Fc1cccc(-c2ccc(N3CCOCC3)nc2)c1F |
| Molecular Formula | C15F2N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 73.287 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 3.001 |
| Activity (Ki) in nM | 251.189 |
| Polar Surface Area (PSA) | 25.36 |
| 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 | 0.91634672 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.27 |
| Ilogp | 2.71 |
| Xlogp3 | 2.76 |
| Wlogp | 3.32 |
| Mlogp | 2.86 |
| Silicos-it log p | 3.73 |
| Consensus log p | 3.08 |
| Esol log s | -3.6 |
| Esol solubility (mg/ml) | 6.88E-02 |
| Esol solubility (mol/l) | 2.49E-04 |
| Esol class | Soluble |
| Ali log s | -2.95 |
| Ali solubility (mg/ml) | 3.12E-01 |
| Ali solubility (mol/l) | 1.13E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -5.29 |
| Silicos-it solubility (mg/ml) | 1.43E-03 |
| Silicos-it solubility (mol/l) | 5.19E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.03 |
| 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 | 0 |
| Synthetic accessibility | 2.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.239 |
| Logd | 3.204 |
| Logp | 3.431 |
| F (20%) | 0.003 |
| F (30%) | 0.006 |
| Mdck | 3.94E-05 |
| Ppb | 0.9256 |
| Vdss | 1.639 |
| Fu | 0.0782 |
| Cyp1a2-inh | 0.958 |
| Cyp1a2-sub | 0.413 |
| Cyp2c19-inh | 0.684 |
| Cyp2c19-sub | 0.067 |
| Cl | 7.023 |
| T12 | 0.081 |
| H-ht | 0.902 |
| Dili | 0.513 |
| Roa | 0.68 |
| Fdamdd | 0.185 |
| Skinsen | 0.478 |
| Ec | 0.004 |
| Ei | 0.163 |
| Respiratory | 0.808 |
| Bcf | 2.331 |
| Igc50 | 3.087 |
| Lc50 | 3.958 |
| Lc50dm | 6.841 |
| Nr-ar | 0.106 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.336 |
| Nr-aromatase | 0.803 |
| Nr-er | 0.36 |
| Nr-er-lbd | 0.229 |
| Nr-ppar-gamma | 0.096 |
| Sr-are | 0.704 |
| Sr-atad5 | 0.297 |
| Sr-hse | 0.049 |
| Sr-mmp | 0.162 |
| Sr-p53 | 0.348 |
| Vol | 269.427 |
| Dense | 1.025 |
| Flex | 18 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.843 |
| Fsp3 | 2.023 |
| Mce-18 | 0.267 |
| Natural product-likeness | 36.316 |
| Alarm nmr | -2.125 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |