| General Information | |
|---|---|
| ZINC ID | ZINC000028645372 |
| Molecular Weight (Da) | 433 |
| SMILES | O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2F)nc1C(F)(F)F |
| Molecular Formula | C18Cl1F4N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.547 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.991 |
| Activity (Ki) in nM | 125.893 |
| Polar Surface Area (PSA) | 76.14 |
| 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 | 0.71260047 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.21 |
| Xlogp3 | 3.6 |
| Wlogp | 5.76 |
| Mlogp | 2.79 |
| Silicos-it log p | 4.27 |
| Consensus log p | 3.93 |
| Esol log s | -4.64 |
| Esol solubility (mg/ml) | 1.00E-02 |
| Esol solubility (mol/l) | 2.31E-05 |
| Esol class | Moderately |
| Ali log s | -4.89 |
| Ali solubility (mg/ml) | 5.63E-03 |
| Ali solubility (mol/l) | 1.30E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.2 |
| Silicos-it solubility (mg/ml) | 2.74E-05 |
| Silicos-it solubility (mol/l) | 6.34E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.38 |
| 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 | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.187 |
| Logd | 3.63 |
| Logp | 3.786 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 2.49E-05 |
| Ppb | 0.9734 |
| Vdss | 0.736 |
| Fu | 0.0243 |
| Cyp1a2-inh | 0.403 |
| Cyp1a2-sub | 0.756 |
| Cyp2c19-inh | 0.929 |
| Cyp2c19-sub | 0.061 |
| Cl | 5.504 |
| T12 | 0.101 |
| H-ht | 0.993 |
| Dili | 0.368 |
| Roa | 0.91 |
| Fdamdd | 0.944 |
| Skinsen | 0.214 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.916 |
| Bcf | 1.727 |
| Igc50 | 3.142 |
| Lc50 | 4.644 |
| Lc50dm | 6.832 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.892 |
| Nr-aromatase | 0.938 |
| Nr-er | 0.249 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.11 |
| Sr-are | 0.51 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.17 |
| Sr-mmp | 0.478 |
| Sr-p53 | 0.597 |
| Vol | 376.808 |
| Dense | 1.147 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.724 |
| Fsp3 | 3.104 |
| Mce-18 | 0.389 |
| Natural product-likeness | 48 |
| Alarm nmr | -1.419 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |