| General Information | |
|---|---|
| ZINC ID | ZINC000072124956 |
| Molecular Weight (Da) | 428 |
| SMILES | O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)F |
| Molecular Formula | C23F2N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.33 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 3.875 |
| Activity (Ki) in nM | 25.119 |
| 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 | 0.83409404 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.75 |
| Xlogp3 | 2.98 |
| Wlogp | 3.16 |
| Mlogp | 2.43 |
| Silicos-it log p | 3.71 |
| Consensus log p | 3.21 |
| Esol log s | -4.2 |
| Esol solubility (mg/ml) | 2.71E-02 |
| Esol solubility (mol/l) | 6.33E-05 |
| Esol class | Moderately |
| Ali log s | -3.84 |
| Ali solubility (mg/ml) | 6.26E-02 |
| Ali solubility (mol/l) | 1.46E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.26 |
| Silicos-it solubility (mg/ml) | 2.33E-04 |
| Silicos-it solubility (mol/l) | 5.45E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.8 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.88 |
| Logd | 3.377 |
| Logp | 3.581 |
| F (20%) | 0.621 |
| F (30%) | 0.097 |
| Mdck | 1.13E-05 |
| Ppb | 0.8283 |
| Vdss | 1.457 |
| Fu | 0.1966 |
| Cyp1a2-inh | 0.307 |
| Cyp1a2-sub | 0.695 |
| Cyp2c19-inh | 0.601 |
| Cyp2c19-sub | 0.057 |
| Cl | 5.513 |
| T12 | 0.566 |
| H-ht | 0.947 |
| Dili | 0.448 |
| Roa | 0.21 |
| Fdamdd | 0.857 |
| Skinsen | 0.171 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.426 |
| Bcf | 1.246 |
| Igc50 | 4.349 |
| Lc50 | 5.33 |
| Lc50dm | 5.696 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.092 |
| Nr-aromatase | 0.03 |
| Nr-er | 0.027 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.492 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.029 |
| Sr-mmp | 0.079 |
| Sr-p53 | 0.009 |
| Vol | 424.749 |
| Dense | 1.008 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.623 |
| Fsp3 | 2.673 |
| Mce-18 | 0.391 |
| Natural product-likeness | 50.875 |
| Alarm nmr | -1.454 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |