| General Information | |
|---|---|
| ZINC ID | ZINC000299838784 |
| Molecular Weight (Da) | 345 |
| SMILES | O=C(NC1(CO)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21 |
| Molecular Formula | C18F2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.106 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 2.391 |
| Activity (Ki) in nM | 13.49 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.86838889 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.15 |
| Xlogp3 | 1.9 |
| Wlogp | 2.84 |
| Mlogp | 2.93 |
| Silicos-it log p | 3.16 |
| Consensus log p | 2.8 |
| Esol log s | -3.17 |
| Esol solubility (mg/ml) | 2.31E-01 |
| Esol solubility (mol/l) | 6.70E-04 |
| Esol class | Soluble |
| Ali log s | -2.93 |
| Ali solubility (mg/ml) | 4.03E-01 |
| Ali solubility (mol/l) | 1.17E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -4.74 |
| Silicos-it solubility (mg/ml) | 6.30E-03 |
| Silicos-it solubility (mol/l) | 1.82E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.06 |
| 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 | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.661 |
| Logd | 2.493 |
| Logp | 2.389 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.38E-05 |
| Ppb | 0.8561 |
| Vdss | 1.226 |
| Fu | 0.1118 |
| Cyp1a2-inh | 0.422 |
| Cyp1a2-sub | 0.156 |
| Cyp2c19-inh | 0.303 |
| Cyp2c19-sub | 0.806 |
| Cl | 7.176 |
| T12 | 0.167 |
| H-ht | 0.86 |
| Dili | 0.964 |
| Roa | 0.546 |
| Fdamdd | 0.95 |
| Skinsen | 0.18 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.855 |
| Bcf | 0.629 |
| Igc50 | 2.45 |
| Lc50 | 4.047 |
| Lc50dm | 5.592 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.042 |
| Nr-ahr | 0.784 |
| Nr-aromatase | 0.598 |
| Nr-er | 0.382 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.056 |
| Sr-are | 0.797 |
| Sr-atad5 | 0.033 |
| Sr-hse | 0.061 |
| Sr-mmp | 0.457 |
| Sr-p53 | 0.917 |
| Vol | 323.989 |
| Dense | 1.065 |
| Flex | 21 |
| Nstereo | 0.238 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.891 |
| Fsp3 | 3.603 |
| Mce-18 | 0.444 |
| Natural product-likeness | 99.077 |
| Alarm nmr | -0.795 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |