| General Information | |
|---|---|
| ZINC ID | ZINC000045290039 |
| Molecular Weight (Da) | 346 |
| SMILES | N#Cc1cc(N2CCCCCC2)ncc1-c1cccc(Cl)c1Cl |
| Molecular Formula | C18Cl2N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.869 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 23 |
| LogP | 5.483 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 39.92 |
| 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 | 1.00244379 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.27 |
| Xlogp3 | 5.11 |
| Wlogp | 4.93 |
| Mlogp | 3.72 |
| Silicos-it log p | 5.02 |
| Consensus log p | 4.41 |
| Esol log s | -5.46 |
| Esol solubility (mg/ml) | 0.0012 |
| Esol solubility (mol/l) | 0.00000347 |
| Esol class | Moderately |
| Ali log s | -5.69 |
| Ali solubility (mg/ml) | 0.000703 |
| Ali solubility (mol/l) | 0.00000203 |
| Ali class | Moderately |
| Silicos-it logsw | -6.83 |
| Silicos-it solubility (mg/ml) | 0.0000517 |
| Silicos-it solubility (mol/l) | 0.00000014 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.78 |
| 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 | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.171 |
| Logd | 3.939 |
| Logp | 6.139 |
| F (20%) | 0.012 |
| F (30%) | 0.082 |
| Mdck | - |
| Ppb | 98.97% |
| Vdss | 1.347 |
| Fu | 1.03% |
| Cyp1a2-inh | 0.975 |
| Cyp1a2-sub | 0.46 |
| Cyp2c19-inh | 0.865 |
| Cyp2c19-sub | 0.065 |
| Cl | 6.393 |
| T12 | 0.036 |
| H-ht | 0.933 |
| Dili | 0.938 |
| Roa | 0.429 |
| Fdamdd | 0.661 |
| Skinsen | 0.268 |
| Ec | 0.012 |
| Ei | 0.769 |
| Respiratory | 0.636 |
| Bcf | 3.236 |
| Igc50 | 5.108 |
| Lc50 | 6.332 |
| Lc50dm | 5.986 |
| Nr-ar | 0.571 |
| Nr-ar-lbd | 0.66 |
| Nr-ahr | 0.741 |
| Nr-aromatase | 0.818 |
| Nr-er | 0.314 |
| Nr-er-lbd | 0.6 |
| Nr-ppar-gamma | 0.283 |
| Sr-are | 0.879 |
| Sr-atad5 | 0.233 |
| Sr-hse | 0.295 |
| Sr-mmp | 0.467 |
| Sr-p53 | 0.901 |
| Vol | 336.536 |
| Dense | 1.025 |
| Flex | 0.1 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.74 |
| Synth | 2.309 |
| Fsp3 | 0.333 |
| Mce-18 | 40 |
| Natural product-likeness | -1.621 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |