| General Information | |
|---|---|
| ZINC ID | ZINC000040974704 |
| Molecular Weight (Da) | 418 |
| SMILES | Fc1ccc(-c2noc(CCCOc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1 |
| Molecular Formula | C20Cl2F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.167 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 5.18 |
| Activity (Ki) in nM | 3.631 |
| Polar Surface Area (PSA) | 61.04 |
| 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 | 1.031 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.15 |
| Ilogp | 4.16 |
| Xlogp3 | 5.75 |
| Wlogp | 6.16 |
| Mlogp | 4.31 |
| Silicos-it log p | 6.14 |
| Consensus log p | 5.3 |
| Esol log s | -6.21 |
| Esol solubility (mg/ml) | 0.000255 |
| Esol solubility (mol/l) | 0.00000061 |
| Esol class | Poorly sol |
| Ali log s | -6.8 |
| Ali solubility (mg/ml) | 0.0000663 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.57 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.66E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| 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 | -6.498 |
| Logd | 4.196 |
| Logp | 5.516 |
| F (20%) | 0.001 |
| F (30%) | 0.025 |
| Mdck | 7.24E-06 |
| Ppb | 1.0066 |
| Vdss | 3.124 |
| Fu | 0.0089 |
| Cyp1a2-inh | 0.985 |
| Cyp1a2-sub | 0.22 |
| Cyp2c19-inh | 0.896 |
| Cyp2c19-sub | 0.061 |
| Cl | 3.851 |
| T12 | 0.037 |
| H-ht | 0.943 |
| Dili | 0.979 |
| Roa | 0.089 |
| Fdamdd | 0.904 |
| Skinsen | 0.066 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.673 |
| Bcf | 3.226 |
| Igc50 | 4.897 |
| Lc50 | 5.674 |
| Lc50dm | 6.123 |
| Nr-ar | 0.43 |
| Nr-ar-lbd | 0.385 |
| Nr-ahr | 0.905 |
| Nr-aromatase | 0.758 |
| Nr-er | 0.527 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.165 |
| Sr-are | 0.935 |
| Sr-atad5 | 0.827 |
| Sr-hse | 0.61 |
| Sr-mmp | 0.658 |
| Sr-p53 | 0.893 |
| Vol | 380.946 |
| Dense | 1.095 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.374 |
| Synth | 2.352 |
| Fsp3 | 0.15 |
| Mce-18 | 21 |
| Natural product-likeness | -2.212 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |