| General Information | |
|---|---|
| ZINC ID | ZINC000040976027 |
| Molecular Weight (Da) | 427 |
| SMILES | CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4F)co3)ccc21 |
| Molecular Formula | C26F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.651 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 4.916 |
| Activity (Ki) in nM | 1995.262 |
| Polar Surface Area (PSA) | 60.06 |
| 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 | 0.99805259 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.15 |
| Ilogp | 3.76 |
| Xlogp3 | 4.92 |
| Wlogp | 6.41 |
| Mlogp | 3.58 |
| Silicos-it log p | 5.62 |
| Consensus log p | 4.86 |
| Esol log s | -5.68 |
| Esol solubility (mg/ml) | 8.87E-04 |
| Esol solubility (mol/l) | 2.08E-06 |
| Esol class | Moderately |
| Ali log s | -5.92 |
| Ali solubility (mg/ml) | 5.16E-04 |
| Ali solubility (mol/l) | 1.21E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -9.79 |
| Silicos-it solubility (mg/ml) | 6.98E-08 |
| Silicos-it solubility (mol/l) | 1.63E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.41 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.671 |
| Logd | 4.553 |
| Logp | 5.464 |
| F (20%) | 0.006 |
| F (30%) | 0.042 |
| Mdck | 1.60E-05 |
| Ppb | 0.9931 |
| Vdss | 3.383 |
| Fu | 0.0072 |
| Cyp1a2-inh | 0.952 |
| Cyp1a2-sub | 0.524 |
| Cyp2c19-inh | 0.955 |
| Cyp2c19-sub | 0.059 |
| Cl | 7.873 |
| T12 | 0.06 |
| H-ht | 0.929 |
| Dili | 0.882 |
| Roa | 0.807 |
| Fdamdd | 0.941 |
| Skinsen | 0.065 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.883 |
| Bcf | 2.685 |
| Igc50 | 4.572 |
| Lc50 | 6.113 |
| Lc50dm | 7.073 |
| Nr-ar | 0.142 |
| Nr-ar-lbd | 0.238 |
| Nr-ahr | 0.956 |
| Nr-aromatase | 0.81 |
| Nr-er | 0.686 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.873 |
| Sr-are | 0.942 |
| Sr-atad5 | 0.578 |
| Sr-hse | 0.152 |
| Sr-mmp | 0.837 |
| Sr-p53 | 0.849 |
| Vol | 440.471 |
| Dense | 0.97 |
| Flex | 27 |
| Nstereo | 0.259 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.352 |
| Fsp3 | 2.364 |
| Mce-18 | 0.154 |
| Natural product-likeness | 26 |
| Alarm nmr | -1.445 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |