| General Information | |
|---|---|
| ZINC ID | ZINC000028645327 |
| Molecular Weight (Da) | 413 |
| SMILES | O=C(NCC1CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F |
| Molecular Formula | C19Cl1F3N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.783 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 5.554 |
| Activity (Ki) in nM | 79.433 |
| Polar Surface Area (PSA) | 66.91 |
| 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 | 0.97466957 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.32 |
| Xlogp3 | 5.27 |
| Wlogp | 6.35 |
| Mlogp | 3.45 |
| Silicos-it log p | 4.46 |
| Consensus log p | 4.57 |
| Esol log s | -5.57 |
| Esol solubility (mg/ml) | 1.10E-03 |
| Esol solubility (mol/l) | 2.66E-06 |
| Esol class | Moderately |
| Ali log s | -6.42 |
| Ali solubility (mg/ml) | 1.55E-04 |
| Ali solubility (mol/l) | 3.76E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.48 |
| Silicos-it solubility (mg/ml) | 1.38E-05 |
| Silicos-it solubility (mol/l) | 3.34E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.08 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.835 |
| Logd | 4.402 |
| Logp | 5.082 |
| F (20%) | 0.006 |
| F (30%) | 0.01 |
| Mdck | 2.45E-05 |
| Ppb | 0.9885 |
| Vdss | 2.048 |
| Fu | 0.0079 |
| Cyp1a2-inh | 0.327 |
| Cyp1a2-sub | 0.76 |
| Cyp2c19-inh | 0.958 |
| Cyp2c19-sub | 0.057 |
| Cl | 4.364 |
| T12 | 0.133 |
| H-ht | 0.985 |
| Dili | 0.74 |
| Roa | 0.759 |
| Fdamdd | 0.942 |
| Skinsen | 0.615 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.914 |
| Bcf | 1.627 |
| Igc50 | 4.702 |
| Lc50 | 5.919 |
| Lc50dm | 6.436 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.926 |
| Nr-aromatase | 0.946 |
| Nr-er | 0.263 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.066 |
| Sr-are | 0.509 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.567 |
| Sr-mmp | 0.858 |
| Sr-p53 | 0.67 |
| Vol | 379.247 |
| Dense | 1.087 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.769 |
| Fsp3 | 2.901 |
| Mce-18 | 0.421 |
| Natural product-likeness | 46.444 |
| Alarm nmr | -1.35 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |