| General Information | |
|---|---|
| ZINC ID | ZINC000040980352 |
| Molecular Weight (Da) | 442 |
| SMILES | CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C)no3)ccc21 |
| Molecular Formula | C26F1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.342 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 5.039 |
| Activity (Ki) in nM | 0.089 |
| 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 | 0.96912503 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.84 |
| Xlogp3 | 5.09 |
| Wlogp | 6.11 |
| Mlogp | 3.85 |
| Silicos-it log p | 5.58 |
| Consensus log p | 4.89 |
| Esol log s | -5.87 |
| Esol solubility (mg/ml) | 0.000602 |
| Esol solubility (mol/l) | 0.00000136 |
| Esol class | Moderately |
| Ali log s | -6.37 |
| Ali solubility (mg/ml) | 0.000191 |
| Ali solubility (mol/l) | 0.00000043 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.79 |
| Silicos-it solubility (mg/ml) | 7.21E-08 |
| Silicos-it solubility (mol/l) | 1.63E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.39 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.951 |
| Logd | 4.373 |
| Logp | 5.462 |
| F (20%) | 0.002 |
| F (30%) | 0.021 |
| Mdck | 1.24E-05 |
| Ppb | 0.9953 |
| Vdss | 2.019 |
| Fu | 0.0101 |
| Cyp1a2-inh | 0.945 |
| Cyp1a2-sub | 0.687 |
| Cyp2c19-inh | 0.928 |
| Cyp2c19-sub | 0.062 |
| Cl | 4.197 |
| T12 | 0.051 |
| H-ht | 0.977 |
| Dili | 0.969 |
| Roa | 0.221 |
| Fdamdd | 0.934 |
| Skinsen | 0.077 |
| Ec | 0.003 |
| Ei | 0.045 |
| Respiratory | 0.954 |
| Bcf | 2.337 |
| Igc50 | 4.589 |
| Lc50 | 5.408 |
| Lc50dm | 6.389 |
| Nr-ar | 0.041 |
| Nr-ar-lbd | 0.569 |
| Nr-ahr | 0.982 |
| Nr-aromatase | 0.375 |
| Nr-er | 0.518 |
| Nr-er-lbd | 0.038 |
| Nr-ppar-gamma | 0.741 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.081 |
| Sr-hse | 0.124 |
| Sr-mmp | 0.862 |
| Sr-p53 | 0.845 |
| Vol | 451.467 |
| Dense | 0.979 |
| 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 | 0.356 |
| Synth | 2.315 |
| Fsp3 | 0.192 |
| Mce-18 | 27 |
| Natural product-likeness | -2.051 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |