| General Information | |
|---|---|
| ZINC ID | ZINC000072124965 |
| Molecular Weight (Da) | 451 |
| SMILES | O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC1CCC1 |
| Molecular Formula | C26F1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.529 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 4.844 |
| Activity (Ki) in nM | 2.512 |
| Polar Surface Area (PSA) | 56.75 |
| 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 | 0.91338253 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.47 |
| Xlogp3 | 3.51 |
| Wlogp | 3.41 |
| Mlogp | 3.21 |
| Silicos-it log p | 4.38 |
| Consensus log p | 3.8 |
| Esol log s | -4.65 |
| Esol solubility (mg/ml) | 1.00E-02 |
| Esol solubility (mol/l) | 2.23E-05 |
| Esol class | Moderately |
| Ali log s | -4.39 |
| Ali solubility (mg/ml) | 1.86E-02 |
| Ali solubility (mol/l) | 4.12E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.79 |
| Silicos-it solubility (mg/ml) | 7.26E-05 |
| Silicos-it solubility (mol/l) | 1.61E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.56 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.75 |
| Logd | 4.188 |
| Logp | 4.696 |
| F (20%) | 0.693 |
| F (30%) | 0.066 |
| Mdck | 1.25E-05 |
| Ppb | 0.8768 |
| Vdss | 1.844 |
| Fu | 0.0721 |
| Cyp1a2-inh | 0.194 |
| Cyp1a2-sub | 0.878 |
| Cyp2c19-inh | 0.652 |
| Cyp2c19-sub | 0.057 |
| Cl | 8.056 |
| T12 | 0.36 |
| H-ht | 0.967 |
| Dili | 0.264 |
| Roa | 0.218 |
| Fdamdd | 0.951 |
| Skinsen | 0.112 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.416 |
| Bcf | 1.346 |
| Igc50 | 4.781 |
| Lc50 | 5.573 |
| Lc50dm | 6.61 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.155 |
| Nr-aromatase | 0.936 |
| Nr-er | 0.208 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.709 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.832 |
| Sr-mmp | 0.38 |
| Sr-p53 | 0.06 |
| Vol | 462.013 |
| Dense | 0.975 |
| Flex | 28 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.58 |
| Fsp3 | 2.706 |
| Mce-18 | 0.462 |
| Natural product-likeness | 64.316 |
| Alarm nmr | -1.253 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |