| General Information | |
|---|---|
| ZINC ID | ZINC000299836994 |
| Molecular Weight (Da) | 411 |
| SMILES | CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21 |
| Molecular Formula | C24F2N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.613 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 5.052 |
| Activity (Ki) in nM | 1.096 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.90224003 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.58 |
| Ilogp | 4.31 |
| Xlogp3 | 5.18 |
| Wlogp | 5.6 |
| Mlogp | 5.06 |
| Silicos-it log p | 4.92 |
| Consensus log p | 5.01 |
| Esol log s | -5.66 |
| Esol solubility (mg/ml) | 0.000896 |
| Esol solubility (mol/l) | 0.00000218 |
| Esol class | Moderately |
| Ali log s | -5.91 |
| Ali solubility (mg/ml) | 0.000504 |
| Ali solubility (mol/l) | 0.00000123 |
| Ali class | Moderately |
| Silicos-it logsw | -6.66 |
| Silicos-it solubility (mg/ml) | 0.0000909 |
| Silicos-it solubility (mol/l) | 0.00000022 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.13 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.166 |
| Logd | 4.933 |
| Logp | 6.365 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 2.27E-05 |
| Ppb | 0.9419 |
| Vdss | 0.9 |
| Fu | 0.0263 |
| Cyp1a2-inh | 0.089 |
| Cyp1a2-sub | 0.733 |
| Cyp2c19-inh | 0.818 |
| Cyp2c19-sub | 0.876 |
| Cl | 4.007 |
| T12 | 0.049 |
| H-ht | 0.725 |
| Dili | 0.719 |
| Roa | 0.508 |
| Fdamdd | 0.983 |
| Skinsen | 0.137 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.759 |
| Bcf | 2.277 |
| Igc50 | 4.866 |
| Lc50 | 6.265 |
| Lc50dm | 6.976 |
| Nr-ar | 0.042 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.196 |
| Nr-aromatase | 0.849 |
| Nr-er | 0.161 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.699 |
| Sr-are | 0.635 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.056 |
| Sr-mmp | 0.778 |
| Sr-p53 | 0.93 |
| Vol | 410.418 |
| Dense | 1.002 |
| Flex | 0.154 |
| Nstereo | 5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.792 |
| Synth | 4.886 |
| Fsp3 | 0.583 |
| Mce-18 | 128.842 |
| Natural product-likeness | -0.189 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |