| General Information | |
|---|---|
| ZINC ID | ZINC000040430404 |
| Molecular Weight (Da) | 423 |
| SMILES | Clc1ccccc1Cc1noc(-c2cn(CCN3CCOCC3)c3ccccc23)n1 |
| Molecular Formula | C23Cl1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.488 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 3.852 |
| Activity (Ki) in nM | 7413.1 |
| 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 | 0.95847272 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.33 |
| Xlogp3 | 4.06 |
| Wlogp | 3.89 |
| Mlogp | 3.05 |
| Silicos-it log p | 4.48 |
| Consensus log p | 3.96 |
| Esol log s | -5.12 |
| Esol solubility (mg/ml) | 0.00323 |
| Esol solubility (mol/l) | 0.00000764 |
| Esol class | Moderately |
| Ali log s | -4.95 |
| Ali solubility (mg/ml) | 0.00478 |
| Ali solubility (mol/l) | 0.0000113 |
| Ali class | Moderately |
| Silicos-it logsw | -7.88 |
| Silicos-it solubility (mg/ml) | 0.0000056 |
| Silicos-it solubility (mol/l) | 1.32E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6 |
| 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 | 2 |
| Synthetic accessibility | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.788 |
| Logd | 4.104 |
| Logp | 4.47 |
| F (20%) | 0.006 |
| F (30%) | 0.067 |
| Mdck | - |
| Ppb | 96.26% |
| Vdss | 2.712 |
| Fu | 2.68% |
| Cyp1a2-inh | 0.643 |
| Cyp1a2-sub | 0.458 |
| Cyp2c19-inh | 0.86 |
| Cyp2c19-sub | 0.066 |
| Cl | 7.766 |
| T12 | 0.084 |
| H-ht | 0.661 |
| Dili | 0.977 |
| Roa | 0.522 |
| Fdamdd | 0.073 |
| Skinsen | 0.108 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.391 |
| Bcf | 1.377 |
| Igc50 | 3.434 |
| Lc50 | 4.097 |
| Lc50dm | 3.66 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.047 |
| Nr-ahr | 0.84 |
| Nr-aromatase | 0.039 |
| Nr-er | 0.801 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.865 |
| Sr-atad5 | 0.163 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.089 |
| Sr-p53 | 0.126 |
| Vol | 416.632 |
| Dense | 1.013 |
| Flex | 0.222 |
| 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 | 0.464 |
| Synth | 2.432 |
| Fsp3 | 0.304 |
| Mce-18 | 54.4 |
| Natural product-likeness | -1.994 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |