| General Information | |
|---|---|
| ZINC ID | ZINC000040917249 |
| Molecular Weight (Da) | 409 |
| SMILES | Fc1ccc(-c2noc([C@H]3CC[C@@H](Nc4cnc5ccccc5c4)C3)n2)c(Cl)c1 |
| Molecular Formula | C22Cl1F1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.048 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.876 |
| Activity (Ki) in nM | 1584.893 |
| Polar Surface Area (PSA) | 63.84 |
| 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 | 1.19513011 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.88 |
| Xlogp3 | 5.48 |
| Wlogp | 6.05 |
| Mlogp | 4.25 |
| Silicos-it log p | 5.02 |
| Consensus log p | 4.94 |
| Esol log s | -6.1 |
| Esol solubility (mg/ml) | 3.25E-04 |
| Esol solubility (mol/l) | 7.96E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.58 |
| Ali solubility (mg/ml) | 1.08E-04 |
| Ali solubility (mol/l) | 2.64E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.99 |
| Silicos-it solubility (mg/ml) | 4.16E-07 |
| Silicos-it solubility (mol/l) | 1.02E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| Lipinski number of violations | 1 |
| 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 | 4.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.576 |
| Logd | 4.441 |
| Logp | 5.745 |
| F (20%) | 0.002 |
| F (30%) | 0.208 |
| Mdck | 9.56E-06 |
| Ppb | 0.9971 |
| Vdss | 3.17 |
| Fu | 0.0082 |
| Cyp1a2-inh | 0.979 |
| Cyp1a2-sub | 0.171 |
| Cyp2c19-inh | 0.81 |
| Cyp2c19-sub | 0.065 |
| Cl | 3.192 |
| T12 | 0.031 |
| H-ht | 0.995 |
| Dili | 0.98 |
| Roa | 0.133 |
| Fdamdd | 0.943 |
| Skinsen | 0.328 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.858 |
| Bcf | 2.76 |
| Igc50 | 4.761 |
| Lc50 | 5.327 |
| Lc50dm | 6.015 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.532 |
| Nr-ahr | 0.935 |
| Nr-aromatase | 0.822 |
| Nr-er | 0.351 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.258 |
| Sr-are | 0.606 |
| Sr-atad5 | 0.653 |
| Sr-hse | 0.799 |
| Sr-mmp | 0.801 |
| Sr-p53 | 0.894 |
| Vol | 393.977 |
| Dense | 1.036 |
| Flex | 27 |
| Nstereo | 0.148 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.46 |
| Fsp3 | 3.143 |
| Mce-18 | 0.227 |
| Natural product-likeness | 84.259 |
| Alarm nmr | -1.955 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |