| General Information | |
|---|---|
| ZINC ID | ZINC000299838747 |
| Molecular Weight (Da) | 359 |
| SMILES | O=C(NC1(CO)CCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21 |
| Molecular Formula | C19F2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.707 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 2.847 |
| Activity (Ki) in nM | 1.202 |
| Polar Surface Area (PSA) | 67.15 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.90317553 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 2.86 |
| Xlogp3 | 2.26 |
| Wlogp | 3.3 |
| Mlogp | 3.16 |
| Silicos-it log p | 3.4 |
| Consensus log p | 2.99 |
| Esol log s | -3.47 |
| Esol solubility (mg/ml) | 0.12 |
| Esol solubility (mol/l) | 0.000335 |
| Esol class | Soluble |
| Ali log s | -3.31 |
| Ali solubility (mg/ml) | 0.177 |
| Ali solubility (mol/l) | 0.000494 |
| Ali class | Soluble |
| Silicos-it logsw | -5.01 |
| Silicos-it solubility (mg/ml) | 0.00353 |
| Silicos-it solubility (mol/l) | 0.00000982 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.89 |
| 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 | 1 |
| Synthetic accessibility | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.027 |
| Logd | 2.812 |
| Logp | 2.965 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.71E-05 |
| Ppb | 0.8743 |
| Vdss | 1.075 |
| Fu | 0.0944 |
| Cyp1a2-inh | 0.461 |
| Cyp1a2-sub | 0.246 |
| Cyp2c19-inh | 0.418 |
| Cyp2c19-sub | 0.816 |
| Cl | 6.85 |
| T12 | 0.124 |
| H-ht | 0.85 |
| Dili | 0.965 |
| Roa | 0.421 |
| Fdamdd | 0.947 |
| Skinsen | 0.217 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.839 |
| Bcf | 0.734 |
| Igc50 | 2.842 |
| Lc50 | 4.274 |
| Lc50dm | 5.732 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.03 |
| Nr-ahr | 0.801 |
| Nr-aromatase | 0.653 |
| Nr-er | 0.368 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.065 |
| Sr-are | 0.8 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.084 |
| Sr-mmp | 0.495 |
| Sr-p53 | 0.926 |
| Vol | 341.285 |
| Dense | 1.052 |
| Flex | 0.227 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.881 |
| Synth | 3.59 |
| Fsp3 | 0.474 |
| Mce-18 | 100 |
| Natural product-likeness | -0.709 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |