| General Information | |
|---|---|
| ZINC ID | ZINC000095592066 |
| Molecular Weight (Da) | 299 |
| SMILES | O=C(N1CCc2cc(F)ccc21)C12CC3CC(CC(C3)C1)C2 |
| Molecular Formula | C19F1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 83.232 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 22 |
| LogP | 4.119 |
| Activity (Ki) in nM | 4.571 |
| Polar Surface Area (PSA) | 20.31 |
| 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 | 0.78072029 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.2 |
| Xlogp3 | 4 |
| Wlogp | 3.97 |
| Mlogp | 4.46 |
| Silicos-it log p | 4.07 |
| Consensus log p | 3.94 |
| Esol log s | -4.29 |
| Esol solubility (mg/ml) | 1.55E-02 |
| Esol solubility (mol/l) | 5.18E-05 |
| Esol class | Moderately |
| Ali log s | -4.13 |
| Ali solubility (mg/ml) | 2.23E-02 |
| Ali solubility (mol/l) | 7.44E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.57 |
| Silicos-it solubility (mg/ml) | 8.10E-03 |
| Silicos-it solubility (mol/l) | 2.70E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| Lipinski number of violations | 1 |
| 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 | 4.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.502 |
| Logd | 4.088 |
| Logp | 4.846 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 2.90E-05 |
| Ppb | 0.7845 |
| Vdss | 1.161 |
| Fu | 0.0473 |
| Cyp1a2-inh | 0.171 |
| Cyp1a2-sub | 0.755 |
| Cyp2c19-inh | 0.649 |
| Cyp2c19-sub | 0.812 |
| Cl | 2.896 |
| T12 | 0.023 |
| H-ht | 0.585 |
| Dili | 0.071 |
| Roa | 0.228 |
| Fdamdd | 0.177 |
| Skinsen | 0.073 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.344 |
| Bcf | 3.378 |
| Igc50 | 3.945 |
| Lc50 | 4.725 |
| Lc50dm | 6.345 |
| Nr-ar | 0.1 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.694 |
| Nr-aromatase | 0.638 |
| Nr-er | 0.303 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.128 |
| Sr-are | 0.657 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.312 |
| Sr-mmp | 0.563 |
| Sr-p53 | 0.651 |
| Vol | 309.707 |
| Dense | 0.966 |
| Flex | 23 |
| Nstereo | 0.087 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.769 |
| Fsp3 | 3.555 |
| Mce-18 | 0.632 |
| Natural product-likeness | 72.129 |
| Alarm nmr | -1.279 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |