| General Information | |
|---|---|
| ZINC ID | ZINC000045364255 |
| Molecular Weight (Da) | 310 |
| SMILES | Clc1ccc(Cl)c(-c2ccc(N3CCOCC3)nn2)c1 |
| Molecular Formula | C14Cl2N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 81.955 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 3.879 |
| Activity (Ki) in nM | 398.107 |
| 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 | 0.89465665 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.29 |
| Ilogp | 2.87 |
| Xlogp3 | 2.84 |
| Wlogp | 2.91 |
| Mlogp | 2.82 |
| Silicos-it log p | 3.62 |
| Consensus log p | 3.01 |
| Esol log s | -3.86 |
| Esol solubility (mg/ml) | 4.24E-02 |
| Esol solubility (mol/l) | 1.37E-04 |
| Esol class | Soluble |
| Ali log s | -3.3 |
| Ali solubility (mg/ml) | 1.55E-01 |
| Ali solubility (mol/l) | 4.99E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.57 |
| Silicos-it solubility (mg/ml) | 8.31E-04 |
| Silicos-it solubility (mol/l) | 2.68E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.18 |
| 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 | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.892 |
| Logd | 3.216 |
| Logp | 3.731 |
| F (20%) | 0.002 |
| F (30%) | 0.092 |
| Mdck | 1.87E-05 |
| Ppb | 0.9486 |
| Vdss | 1.669 |
| Fu | 0.0564 |
| Cyp1a2-inh | 0.966 |
| Cyp1a2-sub | 0.314 |
| Cyp2c19-inh | 0.842 |
| Cyp2c19-sub | 0.09 |
| Cl | 5.608 |
| T12 | 0.095 |
| H-ht | 0.16 |
| Dili | 0.861 |
| Roa | 0.852 |
| Fdamdd | 0.087 |
| Skinsen | 0.405 |
| Ec | 0.004 |
| Ei | 0.14 |
| Respiratory | 0.177 |
| Bcf | 2.436 |
| Igc50 | 4.192 |
| Lc50 | 4.969 |
| Lc50dm | 5.487 |
| Nr-ar | 0.069 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.173 |
| Nr-aromatase | 0.673 |
| Nr-er | 0.54 |
| Nr-er-lbd | 0.482 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.794 |
| Sr-atad5 | 0.054 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.175 |
| Sr-p53 | 0.411 |
| Vol | 281.415 |
| Dense | 1.098 |
| 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 | 0.853 |
| Fsp3 | 2.094 |
| Mce-18 | 0.286 |
| Natural product-likeness | 36.667 |
| Alarm nmr | -2.334 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |