| General Information | |
|---|---|
| ZINC ID | ZINC000014975762 |
| Molecular Weight (Da) | 407 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(C(F)(F)F)ccc23)C1(C)C |
| Molecular Formula | C23F3N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.038 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.877 |
| Activity (Ki) in nM | 3.467 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 0.737 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.1 |
| Xlogp3 | 5.22 |
| Wlogp | 7.1 |
| Mlogp | 4.09 |
| Silicos-it log p | 5.97 |
| Consensus log p | 5.3 |
| Esol log s | -5.55 |
| Esol solubility (mg/ml) | 0.00114 |
| Esol solubility (mol/l) | 0.00000279 |
| Esol class | Moderately |
| Ali log s | -5.62 |
| Ali solubility (mg/ml) | 0.000969 |
| Ali solubility (mol/l) | 0.00000238 |
| Ali class | Moderately |
| Silicos-it logsw | -6.64 |
| Silicos-it solubility (mg/ml) | 0.000094 |
| Silicos-it solubility (mol/l) | 0.00000023 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.08 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.018 |
| Logd | 4.456 |
| Logp | 5.728 |
| F (20%) | 0.035 |
| F (30%) | 0.042 |
| Mdck | 1.33E-05 |
| Ppb | 0.9713 |
| Vdss | 2.08 |
| Fu | 0.018 |
| Cyp1a2-inh | 0.081 |
| Cyp1a2-sub | 0.352 |
| Cyp2c19-inh | 0.683 |
| Cyp2c19-sub | 0.305 |
| Cl | 5.11 |
| T12 | 0.008 |
| H-ht | 0.734 |
| Dili | 0.292 |
| Roa | 0.372 |
| Fdamdd | 0.951 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.073 |
| Respiratory | 0.944 |
| Bcf | 1.368 |
| Igc50 | 5.035 |
| Lc50 | 6.491 |
| Lc50dm | 6.959 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.172 |
| Nr-aromatase | 0.964 |
| Nr-er | 0.46 |
| Nr-er-lbd | 0.26 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.668 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.068 |
| Sr-mmp | 0.738 |
| Sr-p53 | 0.295 |
| Vol | 405.736 |
| Dense | 1.004 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 3 |
| Qed | 0.586 |
| Synth | 2.833 |
| Fsp3 | 0.609 |
| Mce-18 | 70.541 |
| Natural product-likeness | -0.703 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |