| General Information | |
|---|---|
| ZINC ID | ZINC000028645345 |
| Molecular Weight (Da) | 399 |
| SMILES | O=C(NCC1CCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F |
| Molecular Formula | C18Cl1F3N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.182 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 5.098 |
| 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 | 0.88452756 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.31 |
| Xlogp3 | 4.73 |
| Wlogp | 5.96 |
| Mlogp | 3.23 |
| Silicos-it log p | 4.22 |
| Consensus log p | 4.29 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 2.76E-03 |
| Esol solubility (mol/l) | 6.93E-06 |
| Esol class | Moderately |
| Ali log s | -5.86 |
| Ali solubility (mg/ml) | 5.45E-04 |
| Ali solubility (mol/l) | 1.37E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 2.46E-05 |
| Silicos-it solubility (mol/l) | 6.18E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.37 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 2.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.793 |
| Logd | 4.292 |
| Logp | 4.699 |
| F (20%) | 0.003 |
| F (30%) | 0.011 |
| Mdck | 2.27E-05 |
| Ppb | 0.9848 |
| Vdss | 1.687 |
| Fu | 0.0101 |
| Cyp1a2-inh | 0.385 |
| Cyp1a2-sub | 0.803 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.058 |
| Cl | 4.35 |
| T12 | 0.171 |
| H-ht | 0.985 |
| Dili | 0.718 |
| Roa | 0.824 |
| Fdamdd | 0.943 |
| Skinsen | 0.569 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.919 |
| Bcf | 1.6 |
| Igc50 | 4.441 |
| Lc50 | 5.673 |
| Lc50dm | 6.404 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.925 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.235 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.041 |
| Sr-are | 0.458 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.498 |
| Sr-mmp | 0.818 |
| Sr-p53 | 0.634 |
| Vol | 361.951 |
| Dense | 1.1 |
| Flex | 19 |
| Nstereo | 0.316 |
| 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 | 0.808 |
| Fsp3 | 2.912 |
| Mce-18 | 0.389 |
| Natural product-likeness | 45.6 |
| Alarm nmr | -1.387 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |