| General Information | |
|---|---|
| ZINC ID | ZINC000071319284 |
| Molecular Weight (Da) | 406 |
| SMILES | O=C(N[C@H](c1ccccn1)C(F)(F)F)c1nc(N2CCOCC2)c2cnccn12 |
| Molecular Formula | C18F3N6O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.625 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 1.436 |
| Activity (Ki) in nM | 138.038 |
| Polar Surface Area (PSA) | 85.17 |
| 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 | 0.72161531 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.9 |
| Xlogp3 | 2.08 |
| Wlogp | 2.55 |
| Mlogp | -0.22 |
| Silicos-it log p | 1.45 |
| Consensus log p | 1.75 |
| Esol log s | -3.66 |
| Esol solubility (mg/ml) | 8.96E-02 |
| Esol solubility (mol/l) | 2.20E-04 |
| Esol class | Soluble |
| Ali log s | -3.49 |
| Ali solubility (mg/ml) | 1.32E-01 |
| Ali solubility (mol/l) | 3.26E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.9 |
| Silicos-it solubility (mg/ml) | 5.16E-03 |
| Silicos-it solubility (mol/l) | 1.27E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.3 |
| 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 | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.015 |
| Logd | 2.169 |
| Logp | 1.422 |
| F (20%) | 0.007 |
| F (30%) | 0.16 |
| Mdck | 2.53E-05 |
| Ppb | 0.724 |
| Vdss | 1.247 |
| Fu | 0.2213 |
| Cyp1a2-inh | 0.244 |
| Cyp1a2-sub | 0.354 |
| Cyp2c19-inh | 0.555 |
| Cyp2c19-sub | 0.472 |
| Cl | 4.873 |
| T12 | 0.322 |
| H-ht | 0.972 |
| Dili | 0.986 |
| Roa | 0.007 |
| Fdamdd | 0.976 |
| Skinsen | 0.25 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.473 |
| Bcf | 0.163 |
| Igc50 | 1.453 |
| Lc50 | 2.58 |
| Lc50dm | 3.691 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.328 |
| Nr-aromatase | 0.812 |
| Nr-er | 0.127 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.626 |
| Sr-are | 0.591 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.192 |
| Sr-p53 | 0.668 |
| Vol | 366.33 |
| Dense | 1.109 |
| Flex | 23 |
| Nstereo | 0.261 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.714 |
| Fsp3 | 3.395 |
| Mce-18 | 0.333 |
| Natural product-likeness | 76.667 |
| Alarm nmr | -1.593 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |