| General Information | |
|---|---|
| ZINC ID | ZINC000072141394 |
| Molecular Weight (Da) | 417 |
| SMILES | CCCCOc1c(OC)ccc2cc(C(=O)NCc3cn(CCF)nn3)c(=O)[nH]c12 |
| Molecular Formula | C20F1N5O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.007 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 30 |
| LogP | 2.416 |
| Activity (Ki) in nM | 616.595 |
| Polar Surface Area (PSA) | 111.13 |
| 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 | 0.59289568 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.13 |
| Xlogp3 | 2.14 |
| Wlogp | 2.47 |
| Mlogp | 1.45 |
| Silicos-it log p | 3.45 |
| Consensus log p | 2.53 |
| Esol log s | -3.42 |
| Esol solubility (mg/ml) | 1.59E-01 |
| Esol solubility (mol/l) | 3.80E-04 |
| Esol class | Soluble |
| Ali log s | -4.11 |
| Ali solubility (mg/ml) | 3.27E-02 |
| Ali solubility (mol/l) | 7.84E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.64 |
| Silicos-it solubility (mg/ml) | 9.65E-05 |
| Silicos-it solubility (mol/l) | 2.31E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.33 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.275 |
| Logd | 2.14 |
| Logp | 1.999 |
| F (20%) | 0.625 |
| F (30%) | 0.26 |
| Mdck | 1.92E-05 |
| Ppb | 0.9082 |
| Vdss | 1.137 |
| Fu | 0.043 |
| Cyp1a2-inh | 0.643 |
| Cyp1a2-sub | 0.899 |
| Cyp2c19-inh | 0.459 |
| Cyp2c19-sub | 0.363 |
| Cl | 6.399 |
| T12 | 0.661 |
| H-ht | 0.838 |
| Dili | 0.978 |
| Roa | 0.974 |
| Fdamdd | 0.879 |
| Skinsen | 0.112 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.981 |
| Bcf | 0.665 |
| Igc50 | 2.358 |
| Lc50 | 4.308 |
| Lc50dm | 5.262 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.208 |
| Nr-aromatase | 0.017 |
| Nr-er | 0.093 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.41 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.194 |
| Sr-p53 | 0.012 |
| Vol | 403.927 |
| Dense | 1.033 |
| Flex | 18 |
| Nstereo | 0.611 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.489 |
| Fsp3 | 2.694 |
| Mce-18 | 0.4 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.452 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Accepted |
| Goldentriangle | Rejected |