| General Information | |
|---|---|
| ZINC ID | ZINC000040972907 |
| Molecular Weight (Da) | 417 |
| SMILES | Fc1ccc(-c2noc(CCCNc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1 |
| Molecular Formula | C20Cl2F1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.898 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 5.005 |
| Activity (Ki) in nM | 1.288 |
| 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 | 1.035 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.15 |
| Ilogp | 3.91 |
| Xlogp3 | 5.76 |
| Wlogp | 6 |
| Mlogp | 4.31 |
| Silicos-it log p | 5.82 |
| Consensus log p | 5.16 |
| Esol log s | -6.21 |
| Esol solubility (mg/ml) | 0.000254 |
| Esol solubility (mol/l) | 0.00000061 |
| Esol class | Poorly sol |
| Ali log s | -6.87 |
| Ali solubility (mg/ml) | 0.0000564 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.89 |
| Silicos-it solubility (mg/ml) | 5.41E-08 |
| Silicos-it solubility (mol/l) | 1.30E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.76 |
| 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 | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.798 |
| Logd | 3.905 |
| Logp | 5.314 |
| F (20%) | 0.001 |
| F (30%) | 0.391 |
| Mdck | 5.41E-06 |
| Ppb | 0.9995 |
| Vdss | 3.716 |
| Fu | 0.0094 |
| Cyp1a2-inh | 0.986 |
| Cyp1a2-sub | 0.219 |
| Cyp2c19-inh | 0.915 |
| Cyp2c19-sub | 0.061 |
| Cl | 3.273 |
| T12 | 0.046 |
| H-ht | 0.961 |
| Dili | 0.978 |
| Roa | 0.093 |
| Fdamdd | 0.923 |
| Skinsen | 0.433 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.894 |
| Bcf | 2.473 |
| Igc50 | 4.779 |
| Lc50 | 5.2 |
| Lc50dm | 6.024 |
| Nr-ar | 0.466 |
| Nr-ar-lbd | 0.489 |
| Nr-ahr | 0.968 |
| Nr-aromatase | 0.834 |
| Nr-er | 0.559 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.069 |
| Sr-are | 0.93 |
| Sr-atad5 | 0.892 |
| Sr-hse | 0.43 |
| Sr-mmp | 0.715 |
| Sr-p53 | 0.927 |
| Vol | 383.153 |
| Dense | 1.086 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.403 |
| Synth | 2.391 |
| Fsp3 | 0.15 |
| Mce-18 | 21 |
| Natural product-likeness | -2.472 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |