| General Information | |
|---|---|
| ZINC ID | ZINC000218908118 |
| Molecular Weight (Da) | 373 |
| SMILES | O=C(NC1(CO)CCCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21 |
| Molecular Formula | C20F2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.308 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 3.303 |
| Activity (Ki) in nM | 0.708 |
| 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 | 0.76397931 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.99 |
| Xlogp3 | 2.62 |
| Wlogp | 3.69 |
| Mlogp | 3.38 |
| Silicos-it log p | 3.63 |
| Consensus log p | 3.26 |
| Esol log s | -3.78 |
| Esol solubility (mg/ml) | 0.0624 |
| Esol solubility (mol/l) | 0.000167 |
| Esol class | Soluble |
| Ali log s | -3.68 |
| Ali solubility (mg/ml) | 0.078 |
| Ali solubility (mol/l) | 0.000209 |
| Ali class | Soluble |
| Silicos-it logsw | -5.28 |
| Silicos-it solubility (mg/ml) | 0.00197 |
| Silicos-it solubility (mol/l) | 0.00000528 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.72 |
| 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 | 3.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.527 |
| Logd | 3.229 |
| Logp | 3.519 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.03E-05 |
| Ppb | 0.8883 |
| Vdss | 0.946 |
| Fu | 0.0704 |
| Cyp1a2-inh | 0.456 |
| Cyp1a2-sub | 0.271 |
| Cyp2c19-inh | 0.542 |
| Cyp2c19-sub | 0.804 |
| Cl | 6.71 |
| T12 | 0.097 |
| H-ht | 0.833 |
| Dili | 0.963 |
| Roa | 0.308 |
| Fdamdd | 0.945 |
| Skinsen | 0.233 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.835 |
| Bcf | 0.813 |
| Igc50 | 3.52 |
| Lc50 | 4.738 |
| Lc50dm | 5.729 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.811 |
| Nr-aromatase | 0.692 |
| Nr-er | 0.365 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.077 |
| Sr-are | 0.804 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.118 |
| Sr-mmp | 0.533 |
| Sr-p53 | 0.934 |
| Vol | 358.581 |
| Dense | 1.041 |
| Flex | 0.217 |
| 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 | 0.866 |
| Synth | 3.605 |
| Fsp3 | 0.5 |
| Mce-18 | 100.8 |
| Natural product-likeness | -0.72 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |