| General Information | |
|---|---|
| ZINC ID | ZINC000066073745 |
| Molecular Weight (Da) | 401 |
| SMILES | Clc1cccc2c(-c3noc(CN4CCCC4)n3)cn(CC3CCOCC3)c12 |
| Molecular Formula | C21Cl1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.769 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.213 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 56.32 |
| 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 | 0.68479549 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.16 |
| Xlogp3 | 3.4 |
| Wlogp | 3.83 |
| Mlogp | 2.84 |
| Silicos-it log p | 3.97 |
| Consensus log p | 3.64 |
| Esol log s | -4.51 |
| Esol solubility (mg/ml) | 0.0125 |
| Esol solubility (mol/l) | 0.0000311 |
| Esol class | Moderately |
| Ali log s | -4.26 |
| Ali solubility (mg/ml) | 0.0219 |
| Ali solubility (mol/l) | 0.0000547 |
| Ali class | Moderately |
| Silicos-it logsw | -6.13 |
| Silicos-it solubility (mg/ml) | 0.000294 |
| Silicos-it solubility (mol/l) | 0.00000073 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.33 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.996 |
| Logd | 3.632 |
| Logp | 3.859 |
| F (20%) | 0.003 |
| F (30%) | 0.017 |
| Mdck | - |
| Ppb | 94.52% |
| Vdss | 2.728 |
| Fu | 5.60% |
| Cyp1a2-inh | 0.629 |
| Cyp1a2-sub | 0.621 |
| Cyp2c19-inh | 0.848 |
| Cyp2c19-sub | 0.064 |
| Cl | 9.744 |
| T12 | 0.033 |
| H-ht | 0.956 |
| Dili | 0.948 |
| Roa | 0.584 |
| Fdamdd | 0.88 |
| Skinsen | 0.16 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.94 |
| Bcf | 1.705 |
| Igc50 | 3.721 |
| Lc50 | 3.931 |
| Lc50dm | 4.055 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.027 |
| Nr-ahr | 0.619 |
| Nr-aromatase | 0.171 |
| Nr-er | 0.304 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.895 |
| Sr-atad5 | 0.048 |
| Sr-hse | 0.78 |
| Sr-mmp | 0.075 |
| Sr-p53 | 0.27 |
| Vol | 389.95 |
| Dense | 1.026 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.636 |
| Synth | 2.629 |
| Fsp3 | 0.524 |
| Mce-18 | 61.5 |
| Natural product-likeness | -1.806 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |