| General Information | |
|---|---|
| ZINC ID | ZINC000299820424 |
| Molecular Weight (Da) | 373 |
| SMILES | O=C(NCC1CCOCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21 |
| Molecular Formula | C20F2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.006 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 3.003 |
| Activity (Ki) in nM | 10.471 |
| Polar Surface Area (PSA) | 56.15 |
| 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 | 0.6799879 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.72 |
| Xlogp3 | 2.81 |
| Wlogp | 3.81 |
| Mlogp | 3.38 |
| Silicos-it log p | 3.73 |
| Consensus log p | 3.49 |
| Esol log s | -3.9 |
| Esol solubility (mg/ml) | 4.74E-02 |
| Esol solubility (mol/l) | 1.27E-04 |
| Esol class | Soluble |
| Ali log s | -3.65 |
| Ali solubility (mg/ml) | 8.43E-02 |
| Ali solubility (mol/l) | 2.26E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.37 |
| Silicos-it solubility (mg/ml) | 1.58E-03 |
| Silicos-it solubility (mol/l) | 4.24E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.58 |
| 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 | 3.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.074 |
| Logd | 2.991 |
| Logp | 3.738 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 2.36E-05 |
| Ppb | 0.9122 |
| Vdss | 0.819 |
| Fu | 0.0362 |
| Cyp1a2-inh | 0.19 |
| Cyp1a2-sub | 0.157 |
| Cyp2c19-inh | 0.862 |
| Cyp2c19-sub | 0.849 |
| Cl | 9.532 |
| T12 | 0.07 |
| H-ht | 0.871 |
| Dili | 0.6 |
| Roa | 0.598 |
| Fdamdd | 0.927 |
| Skinsen | 0.076 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.794 |
| Bcf | 1.865 |
| Igc50 | 3.517 |
| Lc50 | 5.036 |
| Lc50dm | 6.591 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.688 |
| Nr-aromatase | 0.818 |
| Nr-er | 0.303 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.189 |
| Sr-are | 0.67 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.03 |
| Sr-mmp | 0.289 |
| Sr-p53 | 0.768 |
| Vol | 358.581 |
| Dense | 1.041 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.897 |
| Fsp3 | 3.422 |
| Mce-18 | 0.5 |
| Natural product-likeness | 93.6 |
| Alarm nmr | -1.232 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |