| General Information | |
|---|---|
| ZINC ID | ZINC000028459902 |
| Molecular Weight (Da) | 337 |
| SMILES | CCCCCn1c(C)c(C(=O)Cc2cccc(F)c2)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 | 181.97 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.18415379 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.74 |
| Xlogp3 | 5.51 |
| Wlogp | 6.12 |
| Mlogp | 4.32 |
| Silicos-it log p | 6.26 |
| Consensus log p | 5.19 |
| 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 | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.786 |
| Logd | 4.576 |
| Logp | 5.717 |
| F (20%) | 0.066 |
| F (30%) | 0.01 |
| Mdck | 1.48E-05 |
| Ppb | 0.9724 |
| Vdss | 0.804 |
| Fu | 0.0122 |
| Cyp1a2-inh | 0.676 |
| Cyp1a2-sub | 0.802 |
| Cyp2c19-inh | 0.895 |
| Cyp2c19-sub | 0.08 |
| Cl | 8.272 |
| T12 | 0.031 |
| H-ht | 0.461 |
| Dili | 0.809 |
| Roa | 0.13 |
| Fdamdd | 0.918 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.204 |
| Respiratory | 0.4 |
| Bcf | 2.62 |
| Igc50 | 5.178 |
| Lc50 | 6.724 |
| Lc50dm | 6.891 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.611 |
| Nr-aromatase | 0.042 |
| Nr-er | 0.294 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.362 |
| Sr-are | 0.39 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.069 |
| Sr-mmp | 0.327 |
| Sr-p53 | 0.033 |
| 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 | 2.069 |
| Fsp3 | 0.318 |
| Mce-18 | 17 |
| Natural product-likeness | -1.138 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |