| General Information | |
|---|---|
| ZINC ID | ZINC000045261029 |
| Molecular Weight (Da) | 295 |
| SMILES | CCCCNc1ccc(-c2cccc(Cl)c2Cl)cn1 |
| Molecular Formula | C15Cl2N2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 83.027 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 19 |
| LogP | 5.206 |
| Activity (Ki) in nM | 79.433 |
| Polar Surface Area (PSA) | 24.92 |
| 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 | 1.15532767 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.22 |
| Xlogp3 | 5.3 |
| Wlogp | 5.08 |
| Mlogp | 3.98 |
| Silicos-it log p | 5 |
| Consensus log p | 4.52 |
| Esol log s | -5.15 |
| Esol solubility (mg/ml) | 2.11E-03 |
| Esol solubility (mol/l) | 7.13E-06 |
| Esol class | Moderately |
| Ali log s | -5.57 |
| Ali solubility (mg/ml) | 7.87E-04 |
| Ali solubility (mol/l) | 2.66E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.42 |
| Silicos-it solubility (mg/ml) | 1.13E-05 |
| Silicos-it solubility (mol/l) | 3.82E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.34 |
| Lipinski number of violations | 0 |
| 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 | 1 |
| Synthetic accessibility | 2.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.897 |
| Logd | 4.506 |
| Logp | 5.462 |
| F (20%) | 0.013 |
| F (30%) | 0.756 |
| Mdck | 1.59E-05 |
| Ppb | 0.9717 |
| Vdss | 2.651 |
| Fu | 0.0362 |
| Cyp1a2-inh | 0.97 |
| Cyp1a2-sub | 0.8 |
| Cyp2c19-inh | 0.827 |
| Cyp2c19-sub | 0.071 |
| Cl | 7.14 |
| T12 | 0.11 |
| H-ht | 0.368 |
| Dili | 0.838 |
| Roa | 0.908 |
| Fdamdd | 0.861 |
| Skinsen | 0.261 |
| Ec | 0.009 |
| Ei | 0.159 |
| Respiratory | 0.864 |
| Bcf | 2.956 |
| Igc50 | 4.995 |
| Lc50 | 6.219 |
| Lc50dm | 6.26 |
| Nr-ar | 0.285 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.777 |
| Nr-aromatase | 0.928 |
| Nr-er | 0.397 |
| Nr-er-lbd | 0.601 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.544 |
| Sr-atad5 | 0.511 |
| Sr-hse | 0.68 |
| Sr-mmp | 0.614 |
| Sr-p53 | 0.385 |
| Vol | 287.48 |
| Dense | 1.023 |
| Flex | 13 |
| Nstereo | 0.308 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.793 |
| Fsp3 | 2.866 |
| Mce-18 | 0.267 |
| Natural product-likeness | 11 |
| Alarm nmr | -0.765 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |