| General Information | |
|---|---|
| ZINC ID | ZINC000072124964 |
| Molecular Weight (Da) | 437 |
| SMILES | O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1 |
| Molecular Formula | C25F1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.928 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 4.387 |
| Activity (Ki) in nM | 1.995 |
| 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 | 0.86913234 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.36 |
| Xlogp3 | 2.97 |
| Wlogp | 2.96 |
| Mlogp | 3.01 |
| Silicos-it log p | 4.15 |
| Consensus log p | 3.49 |
| Esol log s | -4.23 |
| Esol solubility (mg/ml) | 2.55E-02 |
| Esol solubility (mol/l) | 5.85E-05 |
| Esol class | Moderately |
| Ali log s | -3.82 |
| Ali solubility (mg/ml) | 6.53E-02 |
| Ali solubility (mol/l) | 1.50E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.53 |
| Silicos-it solubility (mg/ml) | 1.29E-04 |
| Silicos-it solubility (mol/l) | 2.96E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.85 |
| 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 | 1 |
| Synthetic accessibility | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.46 |
| Logd | 3.952 |
| Logp | 4.293 |
| F (20%) | 0.518 |
| F (30%) | 0.05 |
| Mdck | 1.21E-05 |
| Ppb | 0.8383 |
| Vdss | 1.871 |
| Fu | 0.0913 |
| Cyp1a2-inh | 0.204 |
| Cyp1a2-sub | 0.893 |
| Cyp2c19-inh | 0.62 |
| Cyp2c19-sub | 0.059 |
| Cl | 7.881 |
| T12 | 0.429 |
| H-ht | 0.969 |
| Dili | 0.255 |
| Roa | 0.231 |
| Fdamdd | 0.95 |
| Skinsen | 0.101 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.436 |
| Bcf | 1.39 |
| Igc50 | 4.587 |
| Lc50 | 5.483 |
| Lc50dm | 6.606 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.159 |
| Nr-aromatase | 0.903 |
| Nr-er | 0.191 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.651 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.772 |
| Sr-mmp | 0.292 |
| Sr-p53 | 0.05 |
| Vol | 444.717 |
| Dense | 0.981 |
| Flex | 27 |
| Nstereo | 0.259 |
| 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 | 0.608 |
| Fsp3 | 2.687 |
| Mce-18 | 0.44 |
| Natural product-likeness | 63.556 |
| Alarm nmr | -1.311 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |