| General Information | |
|---|---|
| ZINC ID | ZINC000045255166 |
| Molecular Weight (Da) | 322 |
| SMILES | Clc1cnc(-c2ccc(N3CCCCCC3)nc2)c(Cl)c1 |
| Molecular Formula | C16Cl2N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.602 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 21 |
| LogP | 4.882 |
| Activity (Ki) in nM | 316.228 |
| Polar Surface Area (PSA) | 29.02 |
| 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 | 1.05859398 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.32 |
| Xlogp3 | 4.36 |
| Wlogp | 4.45 |
| Mlogp | 3.34 |
| Silicos-it log p | 4.47 |
| Consensus log p | 3.99 |
| Esol log s | -4.88 |
| Esol solubility (mg/ml) | 4.29E-03 |
| Esol solubility (mol/l) | 1.33E-05 |
| Esol class | Moderately |
| Ali log s | -4.68 |
| Ali solubility (mg/ml) | 6.66E-03 |
| Ali solubility (mol/l) | 2.07E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.38 |
| Silicos-it solubility (mg/ml) | 1.33E-04 |
| Silicos-it solubility (mol/l) | 4.14E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.17 |
| 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 | 1 |
| Synthetic accessibility | 2.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.942 |
| Logd | 3.926 |
| Logp | 5.372 |
| F (20%) | 0.009 |
| F (30%) | 0.385 |
| Mdck | 9.23E-06 |
| Ppb | 0.978 |
| Vdss | 2.636 |
| Fu | 0.0334 |
| Cyp1a2-inh | 0.841 |
| Cyp1a2-sub | 0.473 |
| Cyp2c19-inh | 0.609 |
| Cyp2c19-sub | 0.078 |
| Cl | 6.011 |
| T12 | 0.061 |
| H-ht | 0.215 |
| Dili | 0.937 |
| Roa | 0.391 |
| Fdamdd | 0.326 |
| Skinsen | 0.838 |
| Ec | 0.003 |
| Ei | 0.169 |
| Respiratory | 0.395 |
| Bcf | 3.193 |
| Igc50 | 4.938 |
| Lc50 | 5.861 |
| Lc50dm | 5.479 |
| Nr-ar | 0.143 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.61 |
| Nr-aromatase | 0.854 |
| Nr-er | 0.399 |
| Nr-er-lbd | 0.161 |
| Nr-ppar-gamma | 0.065 |
| Sr-are | 0.836 |
| Sr-atad5 | 0.759 |
| Sr-hse | 0.542 |
| Sr-mmp | 0.481 |
| Sr-p53 | 0.865 |
| Vol | 307.217 |
| Dense | 1.045 |
| Flex | 19 |
| Nstereo | 0.105 |
| 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 | 0.793 |
| Fsp3 | 2.142 |
| Mce-18 | 0.375 |
| Natural product-likeness | 38.182 |
| Alarm nmr | -1.803 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |