| General Information | |
|---|---|
| ZINC ID | ZINC000040918850 |
| Molecular Weight (Da) | 409 |
| SMILES | Fc1ccc(-c2noc(C3CCN(c4ccnc5ccccc45)CC3)n2)c(Cl)c1 |
| Molecular Formula | C22Cl1F1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.012 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 4.745 |
| Activity (Ki) in nM | 2884.032 |
| Polar Surface Area (PSA) | 55.05 |
| 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 | 1.04121947 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.77 |
| Xlogp3 | 5.19 |
| Wlogp | 5.5 |
| Mlogp | 4.25 |
| Silicos-it log p | 4.92 |
| Consensus log p | 4.73 |
| Esol log s | -5.98 |
| Esol solubility (mg/ml) | 4.26E-04 |
| Esol solubility (mol/l) | 1.04E-06 |
| Esol class | Moderately |
| Ali log s | -6.09 |
| Ali solubility (mg/ml) | 3.30E-04 |
| Ali solubility (mol/l) | 8.07E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.51 |
| Silicos-it solubility (mg/ml) | 1.27E-06 |
| Silicos-it solubility (mol/l) | 3.11E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.537 |
| Logd | 4.246 |
| Logp | 5.463 |
| F (20%) | 0.001 |
| F (30%) | 0.027 |
| Mdck | 1.76E-05 |
| Ppb | 0.9897 |
| Vdss | 3.219 |
| Fu | 0.0121 |
| Cyp1a2-inh | 0.953 |
| Cyp1a2-sub | 0.654 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.066 |
| Cl | 3.058 |
| T12 | 0.021 |
| H-ht | 0.993 |
| Dili | 0.982 |
| Roa | 0.947 |
| Fdamdd | 0.811 |
| Skinsen | 0.161 |
| Ec | 0.003 |
| Ei | 0.049 |
| Respiratory | 0.938 |
| Bcf | 2.789 |
| Igc50 | 4.676 |
| Lc50 | 5.313 |
| Lc50dm | 5.944 |
| Nr-ar | 0.079 |
| Nr-ar-lbd | 0.468 |
| Nr-ahr | 0.932 |
| Nr-aromatase | 0.824 |
| Nr-er | 0.312 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.256 |
| Sr-are | 0.847 |
| Sr-atad5 | 0.432 |
| Sr-hse | 0.677 |
| Sr-mmp | 0.475 |
| Sr-p53 | 0.853 |
| Vol | 393.977 |
| Dense | 1.036 |
| Flex | 28 |
| Nstereo | 0.107 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.45 |
| Fsp3 | 2.346 |
| Mce-18 | 0.227 |
| Natural product-likeness | 59.259 |
| Alarm nmr | -1.951 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |