| General Information | |
|---|---|
| ZINC ID | ZINC000095563660 |
| Molecular Weight (Da) | 331 |
| SMILES | CCCn1cc(C(=O)c2ccc(F)c3ccccc23)c2ccccc21 |
| Molecular Formula | C22F1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.437 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 5.493 |
| Activity (Ki) in nM | 239.883 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.01853263 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.43 |
| Xlogp3 | 5.52 |
| Wlogp | 5.99 |
| Mlogp | 4.14 |
| Silicos-it log p | 5.63 |
| Consensus log p | 4.94 |
| Esol log s | -5.67 |
| Esol solubility (mg/ml) | 0.000708 |
| Esol solubility (mol/l) | 0.00000214 |
| Esol class | Moderately |
| Ali log s | -5.74 |
| Ali solubility (mg/ml) | 0.000601 |
| Ali solubility (mol/l) | 0.00000181 |
| Ali class | Moderately |
| Silicos-it logsw | -8.05 |
| Silicos-it solubility (mg/ml) | 0.00000297 |
| Silicos-it solubility (mol/l) | 8.95E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.4 |
| Lipinski number of violations | 0 |
| 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 | 1 |
| Synthetic accessibility | 2.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.207 |
| Logd | 4.427 |
| Logp | 5.647 |
| F (20%) | 0.218 |
| F (30%) | 0.934 |
| Mdck | - |
| Ppb | 99.04% |
| Vdss | 1.051 |
| Fu | 0.51% |
| Cyp1a2-inh | 0.846 |
| Cyp1a2-sub | 0.217 |
| Cyp2c19-inh | 0.762 |
| Cyp2c19-sub | 0.065 |
| Cl | 5.092 |
| T12 | 0.01 |
| H-ht | 0.527 |
| Dili | 0.91 |
| Roa | 0.122 |
| Fdamdd | 0.742 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.933 |
| Respiratory | 0.21 |
| Bcf | 2.2 |
| Igc50 | 5.143 |
| Lc50 | 5.992 |
| Lc50dm | 6.926 |
| Nr-ar | 0.069 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.761 |
| Nr-aromatase | 0.881 |
| Nr-er | 0.673 |
| Nr-er-lbd | 0.765 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.86 |
| Sr-atad5 | 0.625 |
| Sr-hse | 0.034 |
| Sr-mmp | 0.797 |
| Sr-p53 | 0.609 |
| Vol | 354.332 |
| Dense | 0.935 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.448 |
| Synth | 2.071 |
| Fsp3 | 0.136 |
| Mce-18 | 21 |
| Natural product-likeness | -1.206 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |