| General Information | |
|---|---|
| ZINC ID | ZINC000071329941 |
| Molecular Weight (Da) | 406 |
| SMILES | O=C(NCC1(CO)CCCC1)c1nc(CN2CCC(F)(F)CC2)n2ccccc12 |
| Molecular Formula | C21F2N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.852 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 2.43 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 70.39 |
| 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 | 0.844 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.81 |
| Xlogp3 | 3.49 |
| Wlogp | 3.16 |
| Mlogp | 1.88 |
| Silicos-it log p | 2.98 |
| Consensus log p | 3.06 |
| Esol log s | -4.33 |
| Esol solubility (mg/ml) | 0.0192 |
| Esol solubility (mol/l) | 0.0000472 |
| Esol class | Moderately |
| Ali log s | -4.64 |
| Ali solubility (mg/ml) | 0.00931 |
| Ali solubility (mol/l) | 0.0000229 |
| Ali class | Moderately |
| Silicos-it logsw | -5.29 |
| Silicos-it solubility (mg/ml) | 0.00208 |
| Silicos-it solubility (mol/l) | 0.00000513 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.3 |
| 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 | 1 |
| Synthetic accessibility | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.955 |
| Logd | 2.582 |
| Logp | 2.078 |
| F (20%) | 0.037 |
| F (30%) | 0.724 |
| Mdck | 1.08E-05 |
| Ppb | 0.7935 |
| Vdss | 2.001 |
| Fu | 0.2349 |
| Cyp1a2-inh | 0.098 |
| Cyp1a2-sub | 0.387 |
| Cyp2c19-inh | 0.234 |
| Cyp2c19-sub | 0.314 |
| Cl | 6.133 |
| T12 | 0.246 |
| H-ht | 0.901 |
| Dili | 0.039 |
| Roa | 0.126 |
| Fdamdd | 0.97 |
| Skinsen | 0.099 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.898 |
| Bcf | 0.411 |
| Igc50 | 2.093 |
| Lc50 | 2.978 |
| Lc50dm | 3.532 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.063 |
| Nr-aromatase | 0.071 |
| Nr-er | 0.093 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.219 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.041 |
| Sr-mmp | 0.059 |
| Sr-p53 | 0.054 |
| Vol | 398.067 |
| Dense | 1.02 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.774 |
| Synth | 2.966 |
| Fsp3 | 0.619 |
| Mce-18 | 62.118 |
| Natural product-likeness | -1.366 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |