| General Information | |
|---|---|
| ZINC ID | ZINC000084635257 |
| Molecular Weight (Da) | 328 |
| SMILES | O=C(NC1CCCCC1)c1cccn(Cc2ccc(F)cc2)c1=O |
| Molecular Formula | C19F1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.104 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 3.726 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.036 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.37 |
| Xlogp3 | 3.28 |
| Wlogp | 3.52 |
| Mlogp | 3.22 |
| Silicos-it log p | 3.62 |
| Consensus log p | 3.4 |
| Esol log s | -3.98 |
| Esol solubility (mg/ml) | 0.0342 |
| Esol solubility (mol/l) | 0.000104 |
| Esol class | Soluble |
| Ali log s | -4.03 |
| Ali solubility (mg/ml) | 0.0308 |
| Ali solubility (mol/l) | 0.0000938 |
| Ali class | Moderately |
| Silicos-it logsw | -5.72 |
| Silicos-it solubility (mg/ml) | 0.000627 |
| Silicos-it solubility (mol/l) | 0.00000191 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.97 |
| 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 | 2.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.843 |
| Logd | 3.284 |
| Logp | 3.001 |
| F (20%) | 0.054 |
| F (30%) | 0.62 |
| Mdck | 2.35E-05 |
| Ppb | 0.9351 |
| Vdss | 1.648 |
| Fu | 0.034 |
| Cyp1a2-inh | 0.434 |
| Cyp1a2-sub | 0.107 |
| Cyp2c19-inh | 0.838 |
| Cyp2c19-sub | 0.106 |
| Cl | 5.621 |
| T12 | 0.057 |
| H-ht | 0.773 |
| Dili | 0.464 |
| Roa | 0.088 |
| Fdamdd | 0.798 |
| Skinsen | 0.213 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.087 |
| Bcf | 0.705 |
| Igc50 | 3.73 |
| Lc50 | 4.053 |
| Lc50dm | 6.015 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.104 |
| Nr-aromatase | 0.813 |
| Nr-er | 0.174 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.531 |
| Sr-are | 0.395 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.508 |
| Sr-mmp | 0.463 |
| Sr-p53 | 0.024 |
| Vol | 338.697 |
| Dense | 0.969 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.937 |
| Synth | 1.948 |
| Fsp3 | 0.368 |
| Mce-18 | 39.385 |
| Natural product-likeness | -1.63 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |