| General Information | |
|---|---|
| ZINC ID | ZINC000040975293 |
| Molecular Weight (Da) | 428 |
| SMILES | CCn1c2ccccc2c2cc(NC(=O)CCc3noc(-c4ccccc4F)n3)ccc21 |
| Molecular Formula | C25F1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.3 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 4.553 |
| Activity (Ki) in nM | 190.546 |
| Polar Surface Area (PSA) | 72.95 |
| 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 | 0.96734786 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.97 |
| Xlogp3 | 4.72 |
| Wlogp | 5.8 |
| Mlogp | 4.05 |
| Silicos-it log p | 5.05 |
| Consensus log p | 4.72 |
| Esol log s | -5.56 |
| Esol solubility (mg/ml) | 1.17E-03 |
| Esol solubility (mol/l) | 2.74E-06 |
| Esol class | Moderately |
| Ali log s | -5.98 |
| Ali solubility (mg/ml) | 4.48E-04 |
| Ali solubility (mol/l) | 1.04E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -9.41 |
| Silicos-it solubility (mg/ml) | 1.65E-07 |
| Silicos-it solubility (mol/l) | 3.85E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.56 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.779 |
| Logd | 4.204 |
| Logp | 4.974 |
| F (20%) | 0.003 |
| F (30%) | 0.452 |
| Mdck | 1.08E-05 |
| Ppb | 0.9897 |
| Vdss | 2.299 |
| Fu | 0.0107 |
| Cyp1a2-inh | 0.89 |
| Cyp1a2-sub | 0.357 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.06 |
| Cl | 4.696 |
| T12 | 0.114 |
| H-ht | 0.927 |
| Dili | 0.964 |
| Roa | 0.299 |
| Fdamdd | 0.919 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.944 |
| Bcf | 2.278 |
| Igc50 | 4.369 |
| Lc50 | 5.097 |
| Lc50dm | 6.108 |
| Nr-ar | 0.553 |
| Nr-ar-lbd | 0.627 |
| Nr-ahr | 0.985 |
| Nr-aromatase | 0.526 |
| Nr-er | 0.942 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.907 |
| Sr-are | 0.944 |
| Sr-atad5 | 0.963 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.895 |
| Sr-p53 | 0.871 |
| Vol | 434.171 |
| Dense | 0.986 |
| 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 | 0.383 |
| Fsp3 | 2.299 |
| Mce-18 | 0.16 |
| Natural product-likeness | 26 |
| Alarm nmr | -1.895 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |