| General Information | |
|---|---|
| ZINC ID | ZINC000072124744 |
| Molecular Weight (Da) | 423 |
| SMILES | O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1C1CC1 |
| Molecular Formula | C24F1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.196 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 4.057 |
| Activity (Ki) in nM | 10 |
| 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 | 0.85445219 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.02 |
| Xlogp3 | 2.78 |
| Wlogp | 2.71 |
| Mlogp | 2.8 |
| Silicos-it log p | 3.76 |
| Consensus log p | 3.21 |
| Esol log s | -4.1 |
| Esol solubility (mg/ml) | 3.35E-02 |
| Esol solubility (mol/l) | 7.92E-05 |
| Esol class | Moderately |
| Ali log s | -3.63 |
| Ali solubility (mg/ml) | 9.96E-02 |
| Ali solubility (mol/l) | 2.36E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.14 |
| Silicos-it solubility (mg/ml) | 3.08E-04 |
| Silicos-it solubility (mol/l) | 7.29E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.9 |
| 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 | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.916 |
| Logd | 3.643 |
| Logp | 3.952 |
| F (20%) | 0.026 |
| F (30%) | 0.009 |
| Mdck | 1.26E-05 |
| Ppb | 0.811 |
| Vdss | 2.018 |
| Fu | 0.1463 |
| Cyp1a2-inh | 0.179 |
| Cyp1a2-sub | 0.801 |
| Cyp2c19-inh | 0.507 |
| Cyp2c19-sub | 0.066 |
| Cl | 7.968 |
| T12 | 0.379 |
| H-ht | 0.952 |
| Dili | 0.31 |
| Roa | 0.104 |
| Fdamdd | 0.96 |
| Skinsen | 0.141 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.43 |
| Bcf | 1.373 |
| Igc50 | 4.229 |
| Lc50 | 5.269 |
| Lc50dm | 6.585 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.165 |
| Nr-aromatase | 0.846 |
| Nr-er | 0.197 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.75 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.273 |
| Sr-mmp | 0.328 |
| Sr-p53 | 0.122 |
| Vol | 427.421 |
| Dense | 0.988 |
| Flex | 27 |
| Nstereo | 0.222 |
| 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 | 0.654 |
| Fsp3 | 2.707 |
| Mce-18 | 0.417 |
| Natural product-likeness | 64.235 |
| Alarm nmr | -1.278 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |