| General Information | |
|---|---|
| ZINC ID | ZINC000040974997 |
| Molecular Weight (Da) | 382 |
| SMILES | Fc1ccc(-c2noc(CCCCc3ccc4ncccc4c3)n2)c(Cl)c1 |
| Molecular Formula | C21Cl1F1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.471 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 5.514 |
| Activity (Ki) in nM | 48.978 |
| Polar Surface Area (PSA) | 51.81 |
| 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 | 1.06219458 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.96 |
| Xlogp3 | 5.95 |
| Wlogp | 6.06 |
| Mlogp | 4.6 |
| Silicos-it log p | 6.36 |
| Consensus log p | 5.39 |
| Esol log s | -6.14 |
| Esol solubility (mg/ml) | 0.00028 |
| Esol solubility (mol/l) | 0.00000073 |
| Esol class | Poorly sol |
| Ali log s | -6.81 |
| Ali solubility (mg/ml) | 0.0000587 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.65 |
| Silicos-it solubility (mg/ml) | 8.45E-08 |
| Silicos-it solubility (mol/l) | 2.21E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.4 |
| 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 | 3.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.03 |
| Logd | 4.215 |
| Logp | 5.277 |
| F (20%) | 0.004 |
| F (30%) | 0.148 |
| Mdck | 8.47E-06 |
| Ppb | 0.9997 |
| Vdss | 3.07 |
| Fu | 0.0076 |
| Cyp1a2-inh | 0.982 |
| Cyp1a2-sub | 0.211 |
| Cyp2c19-inh | 0.879 |
| Cyp2c19-sub | 0.055 |
| Cl | 2.711 |
| T12 | 0.068 |
| H-ht | 0.962 |
| Dili | 0.976 |
| Roa | 0.101 |
| Fdamdd | 0.91 |
| Skinsen | 0.093 |
| Ec | 0.003 |
| Ei | 0.068 |
| Respiratory | 0.894 |
| Bcf | 3.206 |
| Igc50 | 4.998 |
| Lc50 | 5.579 |
| Lc50dm | 5.939 |
| Nr-ar | 0.502 |
| Nr-ar-lbd | 0.225 |
| Nr-ahr | 0.642 |
| Nr-aromatase | 0.676 |
| Nr-er | 0.506 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.68 |
| Sr-are | 0.892 |
| Sr-atad5 | 0.732 |
| Sr-hse | 0.405 |
| Sr-mmp | 0.482 |
| Sr-p53 | 0.346 |
| Vol | 374.241 |
| Dense | 1.018 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.405 |
| Synth | 2.223 |
| Fsp3 | 0.19 |
| Mce-18 | 20 |
| Natural product-likeness | -1.879 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |