| General Information | |
|---|---|
| ZINC ID | ZINC000299820481 |
| Molecular Weight (Da) | 493 |
| SMILES | CC1CCC(NC(=O)c2cc3cc(-c4ccc(F)cc4)cnc3n(CCN3CCOCC3)c2=O)CC1 |
| Molecular Formula | C28F1N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.764 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 4.385 |
| Activity (Ki) in nM | 0.676 |
| Polar Surface Area (PSA) | 76.46 |
| 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 | 0.893 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.68 |
| Xlogp3 | 3.72 |
| Wlogp | 3.88 |
| Mlogp | 3.42 |
| Silicos-it log p | 4.48 |
| Consensus log p | 4.04 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 0.00387 |
| Esol solubility (mol/l) | 0.00000786 |
| Esol class | Moderately |
| Ali log s | -5.02 |
| Ali solubility (mg/ml) | 0.00474 |
| Ali solubility (mol/l) | 0.00000961 |
| Ali class | Moderately |
| Silicos-it logsw | -7.62 |
| Silicos-it solubility (mg/ml) | 0.0000117 |
| Silicos-it solubility (mol/l) | 2.37E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.66 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 4.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.786 |
| Logd | 3.709 |
| Logp | 4.504 |
| F (20%) | 0.006 |
| F (30%) | 0.016 |
| Mdck | 2.53E-05 |
| Ppb | 0.8856 |
| Vdss | 2.873 |
| Fu | 0.0393 |
| Cyp1a2-inh | 0.136 |
| Cyp1a2-sub | 0.378 |
| Cyp2c19-inh | 0.577 |
| Cyp2c19-sub | 0.208 |
| Cl | 6.127 |
| T12 | 0.017 |
| H-ht | 0.944 |
| Dili | 0.701 |
| Roa | 0.687 |
| Fdamdd | 0.113 |
| Skinsen | 0.165 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.249 |
| Bcf | 1.131 |
| Igc50 | 3.709 |
| Lc50 | 4.922 |
| Lc50dm | 6.134 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.256 |
| Nr-aromatase | 0.759 |
| Nr-er | 0.299 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.061 |
| Sr-are | 0.66 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.147 |
| Sr-mmp | 0.243 |
| Sr-p53 | 0.176 |
| Vol | 502.759 |
| Dense | 0.979 |
| Flex | 0.226 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.566 |
| Synth | 2.584 |
| Fsp3 | 0.464 |
| Mce-18 | 67.171 |
| Natural product-likeness | -1.483 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |