| General Information | |
|---|---|
| ZINC ID | ZINC000040593199 |
| Molecular Weight (Da) | 360 |
| SMILES | O=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)N2CCC1CC2 |
| Molecular Formula | C23F1N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.736 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 4.026 |
| Activity (Ki) in nM | 9.3325 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 1.163 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.35 |
| Xlogp3 | 4.46 |
| Wlogp | 4.39 |
| Mlogp | 3.58 |
| Silicos-it log p | 4.57 |
| Consensus log p | 4.07 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 0.00288 |
| Esol solubility (mol/l) | 0.00000799 |
| Esol class | Moderately |
| Ali log s | -4.71 |
| Ali solubility (mg/ml) | 0.00704 |
| Ali solubility (mol/l) | 0.0000195 |
| Ali class | Moderately |
| Silicos-it logsw | -6.58 |
| Silicos-it solubility (mg/ml) | 0.0000957 |
| Silicos-it solubility (mol/l) | 0.00000026 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.33 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.276 |
| Logd | 4.044 |
| Logp | 4.645 |
| F (20%) | 0.008 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.71% |
| Vdss | 1.289 |
| Fu | 0.89% |
| Cyp1a2-inh | 0.436 |
| Cyp1a2-sub | 0.865 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.215 |
| Cl | 6.812 |
| T12 | 0.026 |
| H-ht | 0.974 |
| Dili | 0.595 |
| Roa | 0.882 |
| Fdamdd | 0.843 |
| Skinsen | 0.218 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.626 |
| Bcf | 1.69 |
| Igc50 | 3.95 |
| Lc50 | 4.493 |
| Lc50dm | 6.452 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.745 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.118 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.716 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.578 |
| Sr-mmp | 0.146 |
| Sr-p53 | 0.077 |
| Vol | 376.705 |
| Dense | 0.956 |
| Flex | 0.111 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.644 |
| Synth | 3.054 |
| Fsp3 | 0.261 |
| Mce-18 | 58.621 |
| Natural product-likeness | -1.171 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |