| General Information | |
|---|---|
| ZINC ID | ZINC000045254881 |
| Molecular Weight (Da) | 288 |
| SMILES | Clc1cccnc1-c1ccc(N2CCCCCC2)nc1 |
| Molecular Formula | C16Cl1N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 82.797 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 4.217 |
| Activity (Ki) in nM | 501.187 |
| 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 | 0.90974885 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 2.94 |
| Xlogp3 | 3.73 |
| Wlogp | 3.8 |
| Mlogp | 2.83 |
| Silicos-it log p | 3.85 |
| Consensus log p | 3.43 |
| Esol log s | -4.29 |
| Esol solubility (mg/ml) | 1.49E-02 |
| Esol solubility (mol/l) | 5.17E-05 |
| Esol class | Moderately |
| Ali log s | -4.03 |
| Ali solubility (mg/ml) | 2.68E-02 |
| Ali solubility (mol/l) | 9.31E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.78 |
| Silicos-it solubility (mg/ml) | 4.74E-04 |
| Silicos-it solubility (mol/l) | 1.65E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.41 |
| 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 | 1 |
| Synthetic accessibility | 2.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.507 |
| Logd | 3.55 |
| Logp | 4.504 |
| F (20%) | 0.109 |
| F (30%) | 0.081 |
| Mdck | 1.37E-05 |
| Ppb | 0.9503 |
| Vdss | 2.306 |
| Fu | 0.0417 |
| Cyp1a2-inh | 0.953 |
| Cyp1a2-sub | 0.508 |
| Cyp2c19-inh | 0.766 |
| Cyp2c19-sub | 0.083 |
| Cl | 5.259 |
| T12 | 0.106 |
| H-ht | 0.445 |
| Dili | 0.912 |
| Roa | 0.507 |
| Fdamdd | 0.354 |
| Skinsen | 0.871 |
| Ec | 0.004 |
| Ei | 0.497 |
| Respiratory | 0.938 |
| Bcf | 2.592 |
| Igc50 | 4.655 |
| Lc50 | 5.25 |
| Lc50dm | 5.336 |
| Nr-ar | 0.184 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.483 |
| Nr-aromatase | 0.896 |
| Nr-er | 0.439 |
| Nr-er-lbd | 0.358 |
| Nr-ppar-gamma | 0.09 |
| Sr-are | 0.669 |
| Sr-atad5 | 0.784 |
| Sr-hse | 0.675 |
| Sr-mmp | 0.361 |
| Sr-p53 | 0.833 |
| Vol | 292.005 |
| Dense | 0.983 |
| 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 | 0.83 |
| Fsp3 | 2.021 |
| Mce-18 | 0.375 |
| Natural product-likeness | 35.636 |
| Alarm nmr | -1.762 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |