| General Information | |
|---|---|
| ZINC ID | ZINC000045339736 |
| Molecular Weight (Da) | 345 |
| SMILES | Clc1cc(Cl)c(Cl)c(-c2ccc(N3CCOCC3)nn2)c1 |
| Molecular Formula | C14Cl3N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.76 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 21 |
| LogP | 4.544 |
| Activity (Ki) in nM | 50.119 |
| 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 | 0.93607562 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.29 |
| Ilogp | 2.91 |
| Xlogp3 | 3.47 |
| Wlogp | 3.56 |
| Mlogp | 3.33 |
| Silicos-it log p | 4.25 |
| Consensus log p | 3.5 |
| Esol log s | -4.45 |
| Esol solubility (mg/ml) | 1.21E-02 |
| Esol solubility (mol/l) | 3.52E-05 |
| Esol class | Moderately |
| Ali log s | -3.96 |
| Ali solubility (mg/ml) | 3.82E-02 |
| Ali solubility (mol/l) | 1.11E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.17 |
| Silicos-it solubility (mg/ml) | 2.34E-04 |
| Silicos-it solubility (mol/l) | 6.79E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| 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 | 1 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 2.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.744 |
| Logd | 3.41 |
| Logp | 4.537 |
| F (20%) | 0.001 |
| F (30%) | 0.454 |
| Mdck | 1.31E-05 |
| Ppb | 0.9758 |
| Vdss | 1.645 |
| Fu | 0.0293 |
| Cyp1a2-inh | 0.951 |
| Cyp1a2-sub | 0.487 |
| Cyp2c19-inh | 0.816 |
| Cyp2c19-sub | 0.096 |
| Cl | 6.374 |
| T12 | 0.093 |
| H-ht | 0.12 |
| Dili | 0.89 |
| Roa | 0.752 |
| Fdamdd | 0.204 |
| Skinsen | 0.581 |
| Ec | 0.004 |
| Ei | 0.137 |
| Respiratory | 0.093 |
| Bcf | 2.905 |
| Igc50 | 4.65 |
| Lc50 | 5.753 |
| Lc50dm | 5.427 |
| Nr-ar | 0.095 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.313 |
| Nr-aromatase | 0.801 |
| Nr-er | 0.464 |
| Nr-er-lbd | 0.453 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.839 |
| Sr-atad5 | 0.041 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.285 |
| Sr-p53 | 0.526 |
| Vol | 296.626 |
| Dense | 1.156 |
| Flex | 18 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.773 |
| Fsp3 | 2.307 |
| Mce-18 | 0.286 |
| Natural product-likeness | 39.111 |
| Alarm nmr | -2.136 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |