| General Information | |
|---|---|
| ZINC ID | ZINC000040877704 |
| Molecular Weight (Da) | 425 |
| SMILES | Clc1ccc(-c2noc(C3CCN(c4cnc5ccccc5c4)CC3)n2)c(Cl)c1 |
| Molecular Formula | C22Cl2N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.6 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 5.204 |
| Activity (Ki) in nM | 954.993 |
| 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 | 1.19472253 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.07 |
| Xlogp3 | 5.72 |
| Wlogp | 5.59 |
| Mlogp | 4.36 |
| Silicos-it log p | 5.14 |
| Consensus log p | 4.98 |
| Esol log s | -6.42 |
| Esol solubility (mg/ml) | 0.000162 |
| Esol solubility (mol/l) | 0.00000038 |
| Esol class | Poorly sol |
| Ali log s | -6.64 |
| Ali solubility (mg/ml) | 0.0000968 |
| Ali solubility (mol/l) | 0.00000022 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.83 |
| Silicos-it solubility (mg/ml) | 0.00000063 |
| Silicos-it solubility (mol/l) | 1.49E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.83 |
| Lipinski number of violations | 1 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.879 |
| Logd | 4.407 |
| Logp | 5.907 |
| F (20%) | 0.004 |
| F (30%) | 0.652 |
| Mdck | - |
| Ppb | 99.91% |
| Vdss | 3.481 |
| Fu | 1.03% |
| Cyp1a2-inh | 0.935 |
| Cyp1a2-sub | 0.396 |
| Cyp2c19-inh | 0.847 |
| Cyp2c19-sub | 0.062 |
| Cl | 2.83 |
| T12 | 0.04 |
| H-ht | 0.983 |
| Dili | 0.982 |
| Roa | 0.813 |
| Fdamdd | 0.771 |
| Skinsen | 0.575 |
| Ec | 0.003 |
| Ei | 0.035 |
| Respiratory | 0.679 |
| Bcf | 3.285 |
| Igc50 | 4.863 |
| Lc50 | 5.689 |
| Lc50dm | 5.165 |
| Nr-ar | 0.375 |
| Nr-ar-lbd | 0.458 |
| Nr-ahr | 0.949 |
| Nr-aromatase | 0.847 |
| Nr-er | 0.67 |
| Nr-er-lbd | 0.336 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.937 |
| Sr-atad5 | 0.944 |
| Sr-hse | 0.695 |
| Sr-mmp | 0.638 |
| Sr-p53 | 0.924 |
| Vol | 403.121 |
| Dense | 1.052 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.405 |
| Synth | 2.354 |
| Fsp3 | 0.227 |
| Mce-18 | 59.259 |
| Natural product-likeness | -1.958 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |