| General Information | |
|---|---|
| ZINC ID | ZINC000040395152 |
| Molecular Weight (Da) | 391 |
| SMILES | Clc1ccc(-c2noc(C3CCN(c4cnc5ccccc5c4)CC3)n2)cc1 |
| Molecular Formula | C22Cl1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.796 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 4.539 |
| Activity (Ki) in nM | 1778.279 |
| Polar Surface Area (PSA) | 55.05 |
| 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 | 1.205 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.95 |
| Xlogp3 | 5.09 |
| Wlogp | 4.94 |
| Mlogp | 3.88 |
| Silicos-it log p | 4.52 |
| Consensus log p | 4.48 |
| Esol log s | -5.83 |
| Esol solubility (mg/ml) | 0.000582 |
| Esol solubility (mol/l) | 0.00000149 |
| Esol class | Moderately |
| Ali log s | -5.99 |
| Ali solubility (mg/ml) | 0.000401 |
| Ali solubility (mol/l) | 0.00000103 |
| Ali class | Moderately |
| Silicos-it logsw | -8.24 |
| Silicos-it solubility (mg/ml) | 0.00000223 |
| Silicos-it solubility (mol/l) | 5.71E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.07 |
| 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 | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.458 |
| Logd | 4.502 |
| Logp | 5.7 |
| F (20%) | 0.006 |
| F (30%) | 0.137 |
| Mdck | 1.02E-05 |
| Ppb | 0.9917 |
| Vdss | 3.556 |
| Fu | 0.0101 |
| Cyp1a2-inh | 0.925 |
| Cyp1a2-sub | 0.327 |
| Cyp2c19-inh | 0.834 |
| Cyp2c19-sub | 0.061 |
| Cl | 3.177 |
| T12 | 0.071 |
| H-ht | 0.985 |
| Dili | 0.982 |
| Roa | 0.79 |
| Fdamdd | 0.785 |
| Skinsen | 0.782 |
| Ec | 0.003 |
| Ei | 0.043 |
| Respiratory | 0.873 |
| Bcf | 2.649 |
| Igc50 | 4.646 |
| Lc50 | 5.237 |
| Lc50dm | 5.128 |
| Nr-ar | 0.406 |
| Nr-ar-lbd | 0.336 |
| Nr-ahr | 0.937 |
| Nr-aromatase | 0.809 |
| Nr-er | 0.755 |
| Nr-er-lbd | 0.325 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.924 |
| Sr-atad5 | 0.944 |
| Sr-hse | 0.623 |
| Sr-mmp | 0.539 |
| Sr-p53 | 0.907 |
| Vol | 387.91 |
| Dense | 1.006 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.473 |
| Synth | 2.228 |
| Fsp3 | 0.227 |
| Mce-18 | 56.889 |
| Natural product-likeness | -1.969 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |