| General Information | |
|---|---|
| ZINC ID | ZINC000040413695 |
| Molecular Weight (Da) | 383 |
| SMILES | Fc1ccc(-c2noc(CCCNc3cnc4ccccc4c3)n2)c(Cl)c1 |
| Molecular Formula | C20Cl1F1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.093 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 4.34 |
| Activity (Ki) in nM | 10.965 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.06773161 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.15 |
| Ilogp | 3.63 |
| Xlogp3 | 5.13 |
| Wlogp | 5.35 |
| Mlogp | 3.82 |
| Silicos-it log p | 5.18 |
| Consensus log p | 4.62 |
| Esol log s | -5.62 |
| Esol solubility (mg/ml) | 0.000908 |
| Esol solubility (mol/l) | 0.00000237 |
| Esol class | Moderately |
| Ali log s | -6.22 |
| Ali solubility (mg/ml) | 0.000233 |
| Ali solubility (mol/l) | 0.0000006 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.3 |
| Silicos-it solubility (mg/ml) | 0.00000019 |
| Silicos-it solubility (mol/l) | 5.00E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.99 |
| Lipinski number of violations | 0 |
| 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 | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.209 |
| Logd | 3.789 |
| Logp | 4.633 |
| F (20%) | 0.002 |
| F (30%) | 0.378 |
| Mdck | 8.70E-06 |
| Ppb | 0.9922 |
| Vdss | 3.46 |
| Fu | 0.0111 |
| Cyp1a2-inh | 0.99 |
| Cyp1a2-sub | 0.225 |
| Cyp2c19-inh | 0.929 |
| Cyp2c19-sub | 0.061 |
| Cl | 3.259 |
| T12 | 0.058 |
| H-ht | 0.971 |
| Dili | 0.978 |
| Roa | 0.099 |
| Fdamdd | 0.903 |
| Skinsen | 0.442 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.93 |
| Bcf | 2.042 |
| Igc50 | 4.463 |
| Lc50 | 4.706 |
| Lc50dm | 5.784 |
| Nr-ar | 0.565 |
| Nr-ar-lbd | 0.461 |
| Nr-ahr | 0.967 |
| Nr-aromatase | 0.781 |
| Nr-er | 0.61 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.075 |
| Sr-are | 0.914 |
| Sr-atad5 | 0.875 |
| Sr-hse | 0.304 |
| Sr-mmp | 0.63 |
| Sr-p53 | 0.896 |
| Vol | 367.942 |
| Dense | 1.038 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.469 |
| Synth | 2.286 |
| Fsp3 | 0.15 |
| Mce-18 | 20 |
| Natural product-likeness | -2.376 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |