| General Information | |
|---|---|
| ZINC ID | ZINC000028469788 |
| Molecular Weight (Da) | 337 |
| SMILES | CCCCCn1c(C)c(C(=O)Cc2ccccc2F)c2ccccc21 |
| Molecular Formula | C22F1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.637 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 5.814 |
| Activity (Ki) in nM | 75.858 |
| Polar Surface Area (PSA) | 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 | 1.146 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.77 |
| Xlogp3 | 5.51 |
| Wlogp | 6.12 |
| Mlogp | 4.32 |
| Silicos-it log p | 6.26 |
| Consensus log p | 5.2 |
| Esol log s | -5.39 |
| Esol solubility (mg/ml) | 0.00139 |
| Esol solubility (mol/l) | 0.00000412 |
| Esol class | Moderately |
| Ali log s | -5.73 |
| Ali solubility (mg/ml) | 0.000627 |
| Ali solubility (mol/l) | 0.00000186 |
| Ali class | Moderately |
| Silicos-it logsw | -7.97 |
| Silicos-it solubility (mg/ml) | 0.00000362 |
| Silicos-it solubility (mol/l) | 1.07E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.45 |
| Lipinski number of violations | 1 |
| 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 | 1 |
| Synthetic accessibility | 2.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.653 |
| Logd | 4.58 |
| Logp | 5.72 |
| F (20%) | 0.104 |
| F (30%) | 0.029 |
| Mdck | 1.51E-05 |
| Ppb | 0.9729 |
| Vdss | 0.725 |
| Fu | 0.0114 |
| Cyp1a2-inh | 0.758 |
| Cyp1a2-sub | 0.753 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.083 |
| Cl | 7.682 |
| T12 | 0.022 |
| H-ht | 0.684 |
| Dili | 0.912 |
| Roa | 0.154 |
| Fdamdd | 0.881 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.237 |
| Respiratory | 0.426 |
| Bcf | 2.516 |
| Igc50 | 5.178 |
| Lc50 | 6.784 |
| Lc50dm | 6.859 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.542 |
| Nr-aromatase | 0.122 |
| Nr-er | 0.47 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.258 |
| Sr-are | 0.239 |
| Sr-atad5 | 0.038 |
| Sr-hse | 0.097 |
| Sr-mmp | 0.344 |
| Sr-p53 | 0.055 |
| Vol | 368.162 |
| Dense | 0.916 |
| Flex | 0.412 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.4 |
| Synth | 2.079 |
| Fsp3 | 0.318 |
| Mce-18 | 17 |
| Natural product-likeness | -1.137 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |