| General Information | |
|---|---|
| ZINC ID | ZINC000045353473 |
| Molecular Weight (Da) | 276 |
| SMILES | Clc1ccccc1-c1ccc(N2CCOCC2)nn1 |
| Molecular Formula | C14Cl1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 77.15 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 19 |
| LogP | 3.215 |
| Activity (Ki) in nM | 1584.893 |
| Polar Surface Area (PSA) | 38.25 |
| 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 | 0.95893395 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.29 |
| Ilogp | 2.53 |
| Xlogp3 | 2.22 |
| Wlogp | 2.25 |
| Mlogp | 2.3 |
| Silicos-it log p | 3 |
| Consensus log p | 2.46 |
| Esol log s | -3.28 |
| Esol solubility (mg/ml) | 1.44E-01 |
| Esol solubility (mol/l) | 5.21E-04 |
| Esol class | Soluble |
| Ali log s | -2.66 |
| Ali solubility (mg/ml) | 6.06E-01 |
| Ali solubility (mol/l) | 2.20E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -4.97 |
| Silicos-it solubility (mg/ml) | 2.95E-03 |
| Silicos-it solubility (mol/l) | 1.07E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.41 |
| 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 | 0 |
| Synthetic accessibility | 2.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.945 |
| Logd | 2.798 |
| Logp | 2.828 |
| F (20%) | 0.004 |
| F (30%) | 0.044 |
| Mdck | 3.04E-05 |
| Ppb | 0.8419 |
| Vdss | 2.09 |
| Fu | 0.1287 |
| Cyp1a2-inh | 0.965 |
| Cyp1a2-sub | 0.106 |
| Cyp2c19-inh | 0.836 |
| Cyp2c19-sub | 0.117 |
| Cl | 6.052 |
| T12 | 0.153 |
| H-ht | 0.178 |
| Dili | 0.742 |
| Roa | 0.864 |
| Fdamdd | 0.049 |
| Skinsen | 0.567 |
| Ec | 0.005 |
| Ei | 0.352 |
| Respiratory | 0.746 |
| Bcf | 1.672 |
| Igc50 | 3.545 |
| Lc50 | 4.019 |
| Lc50dm | 5.375 |
| Nr-ar | 0.075 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.111 |
| Nr-aromatase | 0.437 |
| Nr-er | 0.638 |
| Nr-er-lbd | 0.582 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.692 |
| Sr-atad5 | 0.069 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.095 |
| Sr-p53 | 0.075 |
| Vol | 266.204 |
| Dense | 1.033 |
| Flex | 18 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.844 |
| Fsp3 | 1.969 |
| Mce-18 | 0.286 |
| Natural product-likeness | 34.222 |
| Alarm nmr | -2.32 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |