| General Information | |
|---|---|
| ZINC ID | ZINC000040975307 |
| Molecular Weight (Da) | 428 |
| SMILES | CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4)no3)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 | 3.236 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.02741694 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.86 |
| Xlogp3 | 4.72 |
| Wlogp | 5.8 |
| Mlogp | 3.65 |
| Silicos-it log p | 5.05 |
| Consensus log p | 4.62 |
| Esol log s | -5.56 |
| Esol solubility (mg/ml) | 0.00117 |
| Esol solubility (mol/l) | 0.00000274 |
| Esol class | Moderately |
| Ali log s | -5.98 |
| Ali solubility (mg/ml) | 0.000448 |
| Ali solubility (mol/l) | 0.00000104 |
| Ali class | Moderately |
| Silicos-it logsw | -9.41 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| 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 | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.923 |
| Logd | 4.316 |
| Logp | 5.278 |
| F (20%) | 0.002 |
| F (30%) | 0.152 |
| Mdck | 1.10E-05 |
| Ppb | 0.9928 |
| Vdss | 2.152 |
| Fu | 0.0096 |
| Cyp1a2-inh | 0.958 |
| Cyp1a2-sub | 0.346 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.06 |
| Cl | 5.621 |
| T12 | 0.066 |
| H-ht | 0.974 |
| Dili | 0.971 |
| Roa | 0.405 |
| Fdamdd | 0.933 |
| Skinsen | 0.092 |
| Ec | 0.003 |
| Ei | 0.042 |
| Respiratory | 0.95 |
| Bcf | 2.196 |
| Igc50 | 4.551 |
| Lc50 | 5.453 |
| Lc50dm | 6.388 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.621 |
| Nr-ahr | 0.978 |
| Nr-aromatase | 0.523 |
| Nr-er | 0.552 |
| Nr-er-lbd | 0.047 |
| Nr-ppar-gamma | 0.745 |
| Sr-are | 0.906 |
| Sr-atad5 | 0.172 |
| Sr-hse | 0.112 |
| Sr-mmp | 0.867 |
| Sr-p53 | 0.832 |
| Vol | 434.171 |
| Dense | 0.986 |
| Flex | 0.259 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.383 |
| Synth | 2.19 |
| Fsp3 | 0.16 |
| Mce-18 | 26 |
| Natural product-likeness | -2.105 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |