| General Information | |
|---|---|
| ZINC ID | ZINC000040380656 |
| Molecular Weight (Da) | 427 |
| SMILES | CCn1c2ccccc2c2cc(NC(=O)CCn3cc(-c4ccccc4F)nn3)ccc21 |
| Molecular Formula | C25F1N5O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.522 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 4.825 |
| Activity (Ki) in nM | 467.735 |
| Polar Surface Area (PSA) | 64.74 |
| 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 | 1.06175184 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.17 |
| Xlogp3 | 3.91 |
| Wlogp | 5.47 |
| Mlogp | 3.78 |
| Silicos-it log p | 4.14 |
| Consensus log p | 4.09 |
| Esol log s | -5.05 |
| Esol solubility (mg/ml) | 3.84E-03 |
| Esol solubility (mol/l) | 8.98E-06 |
| Esol class | Moderately |
| Ali log s | -4.97 |
| Ali solubility (mg/ml) | 4.60E-03 |
| Ali solubility (mol/l) | 1.08E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -8.59 |
| Silicos-it solubility (mg/ml) | 1.11E-06 |
| Silicos-it solubility (mol/l) | 2.59E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.13 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.198 |
| Logd | 4.261 |
| Logp | 5.06 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.77E-05 |
| Ppb | 0.981 |
| Vdss | 2.079 |
| Fu | 0.0089 |
| Cyp1a2-inh | 0.801 |
| Cyp1a2-sub | 0.378 |
| Cyp2c19-inh | 0.943 |
| Cyp2c19-sub | 0.076 |
| Cl | 8.285 |
| T12 | 0.035 |
| H-ht | 0.946 |
| Dili | 0.967 |
| Roa | 0.63 |
| Fdamdd | 0.932 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.052 |
| Respiratory | 0.954 |
| Bcf | 2.665 |
| Igc50 | 4.586 |
| Lc50 | 6.095 |
| Lc50dm | 6.288 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.035 |
| Nr-ahr | 0.789 |
| Nr-aromatase | 0.901 |
| Nr-er | 0.389 |
| Nr-er-lbd | 0.115 |
| Nr-ppar-gamma | 0.249 |
| Sr-are | 0.756 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.839 |
| Sr-p53 | 0.057 |
| Vol | 436.378 |
| Dense | 0.979 |
| Flex | 27 |
| Nstereo | 0.259 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.403 |
| Fsp3 | 2.315 |
| Mce-18 | 0.16 |
| Natural product-likeness | 26 |
| Alarm nmr | -1.936 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |