| General Information | |
|---|---|
| ZINC ID | ZINC000084615611 |
| Molecular Weight (Da) | 378 |
| SMILES | O=C(NC1CCCCC1)c1cc2ccccc2nc1OCc1ccc(F)cc1 |
| Molecular Formula | C23F1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.076 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 5.397 |
| Activity (Ki) in nM | 1202.26 |
| Polar Surface Area (PSA) | 51.22 |
| 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 | 1.23523593 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.76 |
| Xlogp3 | 5.18 |
| Wlogp | 5.28 |
| Mlogp | 4.11 |
| Silicos-it log p | 5.08 |
| Consensus log p | 4.68 |
| Esol log s | -5.48 |
| Esol solubility (mg/ml) | 0.00126 |
| Esol solubility (mol/l) | 0.00000334 |
| Esol class | Moderately |
| Ali log s | -6 |
| Ali solubility (mg/ml) | 0.000377 |
| Ali solubility (mol/l) | 0.00000099 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.02 |
| Silicos-it solubility (mg/ml) | 0.00000363 |
| Silicos-it solubility (mol/l) | 9.59E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.93 |
| Lipinski number of violations | 0 |
| 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 | 2.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.691 |
| Logd | 4.272 |
| Logp | 5.353 |
| F (20%) | 0.028 |
| F (30%) | 0.308 |
| Mdck | - |
| Ppb | 98.59% |
| Vdss | 1.8 |
| Fu | 1.19% |
| Cyp1a2-inh | 0.813 |
| Cyp1a2-sub | 0.156 |
| Cyp2c19-inh | 0.88 |
| Cyp2c19-sub | 0.073 |
| Cl | 4.563 |
| T12 | 0.034 |
| H-ht | 0.84 |
| Dili | 0.843 |
| Roa | 0.113 |
| Fdamdd | 0.915 |
| Skinsen | 0.127 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.571 |
| Bcf | 1.621 |
| Igc50 | 4.895 |
| Lc50 | 6.195 |
| Lc50dm | 6.617 |
| Nr-ar | 0.216 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.775 |
| Nr-aromatase | 0.793 |
| Nr-er | 0.363 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.731 |
| Sr-are | 0.535 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.431 |
| Sr-mmp | 0.822 |
| Sr-p53 | 0.837 |
| Vol | 394.052 |
| Dense | 0.96 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.679 |
| Synth | 2.047 |
| Fsp3 | 0.304 |
| Mce-18 | 48 |
| Natural product-likeness | -1.211 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |