| General Information | |
|---|---|
| ZINC ID | ZINC000028645534 |
| Molecular Weight (Da) | 408 |
| SMILES | O=C(NCc1ccncc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F |
| Molecular Formula | C18Cl1F3N5O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.494 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.799 |
| Activity (Ki) in nM | 50.119 |
| Polar Surface Area (PSA) | 79.8 |
| 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 | 1.11315691 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.11 |
| Ilogp | 2.63 |
| Xlogp3 | 3.33 |
| Wlogp | 5.22 |
| Mlogp | 2.19 |
| Silicos-it log p | 3.81 |
| Consensus log p | 3.43 |
| Esol log s | -4.48 |
| Esol solubility (mg/ml) | 1.35E-02 |
| Esol solubility (mol/l) | 3.31E-05 |
| Esol class | Moderately |
| Ali log s | -4.68 |
| Ali solubility (mg/ml) | 8.47E-03 |
| Ali solubility (mol/l) | 2.08E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -8.19 |
| Silicos-it solubility (mg/ml) | 2.64E-06 |
| Silicos-it solubility (mol/l) | 6.47E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.42 |
| 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 | 2.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.634 |
| Logd | 3.478 |
| Logp | 3.535 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 2.47E-05 |
| Ppb | 0.9554 |
| Vdss | 1.525 |
| Fu | 0.052 |
| Cyp1a2-inh | 0.885 |
| Cyp1a2-sub | 0.376 |
| Cyp2c19-inh | 0.959 |
| Cyp2c19-sub | 0.058 |
| Cl | 4.551 |
| T12 | 0.619 |
| H-ht | 0.982 |
| Dili | 0.958 |
| Roa | 0.928 |
| Fdamdd | 0.946 |
| Skinsen | 0.89 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.921 |
| Bcf | 1.109 |
| Igc50 | 3.473 |
| Lc50 | 4.585 |
| Lc50dm | 6.24 |
| Nr-ar | 0.072 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.94 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.152 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.046 |
| Sr-are | 0.566 |
| Sr-atad5 | 0.065 |
| Sr-hse | 0.34 |
| Sr-mmp | 0.655 |
| Sr-p53 | 0.586 |
| Vol | 365.038 |
| Dense | 1.115 |
| 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 | 1 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.692 |
| Fsp3 | 2.867 |
| Mce-18 | 0.111 |
| Natural product-likeness | 19 |
| Alarm nmr | -1.623 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |