| General Information | |
|---|---|
| ZINC ID | ZINC000071330306 |
| Molecular Weight (Da) | 420 |
| SMILES | O=C(c1cc(-c2ccccc2F)[nH]n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21 |
| Molecular Formula | C25F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.588 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 4.105 |
| Activity (Ki) in nM | 20.893 |
| Polar Surface Area (PSA) | 69.22 |
| 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 | 0.91821098 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.36 |
| Ilogp | 2.93 |
| Xlogp3 | 4.28 |
| Wlogp | 4.44 |
| Mlogp | 3.57 |
| Silicos-it log p | 4.48 |
| Consensus log p | 3.94 |
| Esol log s | -5.28 |
| Esol solubility (mg/ml) | 2.21E-03 |
| Esol solubility (mol/l) | 5.26E-06 |
| Esol class | Moderately |
| Ali log s | -5.45 |
| Ali solubility (mg/ml) | 1.50E-03 |
| Ali solubility (mol/l) | 3.58E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.19 |
| Silicos-it solubility (mg/ml) | 2.72E-05 |
| Silicos-it solubility (mol/l) | 6.49E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.82 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.625 |
| Logd | 4.113 |
| Logp | 4.521 |
| F (20%) | 0.013 |
| F (30%) | 0.015 |
| Mdck | 1.49E-05 |
| Ppb | 0.9531 |
| Vdss | 0.969 |
| Fu | 0.0351 |
| Cyp1a2-inh | 0.578 |
| Cyp1a2-sub | 0.348 |
| Cyp2c19-inh | 0.96 |
| Cyp2c19-sub | 0.086 |
| Cl | 2.297 |
| T12 | 0.027 |
| H-ht | 0.877 |
| Dili | 0.814 |
| Roa | 0.82 |
| Fdamdd | 0.705 |
| Skinsen | 0.139 |
| Ec | 0.003 |
| Ei | 0.033 |
| Respiratory | 0.96 |
| Bcf | 0.775 |
| Igc50 | 4.237 |
| Lc50 | 4.6 |
| Lc50dm | 5.521 |
| Nr-ar | 0.166 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.141 |
| Nr-aromatase | 0.724 |
| Nr-er | 0.297 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.04 |
| Sr-are | 0.601 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.73 |
| Sr-p53 | 0.095 |
| Vol | 431.084 |
| Dense | 0.972 |
| Flex | 29 |
| Nstereo | 0.138 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.656 |
| Fsp3 | 3.485 |
| Mce-18 | 0.36 |
| Natural product-likeness | 95.294 |
| Alarm nmr | -0.669 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |