| General Information | |
|---|---|
| ZINC ID | ZINC000045354157 |
| Molecular Weight (Da) | 320 |
| SMILES | C[C@H]1C=C[C@@H](C)N1c1ccc(-c2cccc(Cl)c2Cl)nn1 |
| Molecular Formula | C16Cl2N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.066 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 21 |
| LogP | 5.233 |
| Activity (Ki) in nM | 6309.57 |
| 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 | 0.94316929 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.2 |
| Xlogp3 | 4.25 |
| Wlogp | 4.22 |
| Mlogp | 4.07 |
| Silicos-it log p | 3.75 |
| Consensus log p | 3.9 |
| Esol log s | -4.79 |
| Esol solubility (mg/ml) | 0.00515 |
| Esol solubility (mol/l) | 0.0000161 |
| Esol class | Moderately |
| Ali log s | -4.57 |
| Ali solubility (mg/ml) | 0.0086 |
| Ali solubility (mol/l) | 0.0000269 |
| Ali class | Moderately |
| Silicos-it logsw | -5.67 |
| Silicos-it solubility (mg/ml) | 0.000683 |
| Silicos-it solubility (mol/l) | 0.00000213 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.24 |
| 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 | 1 |
| Synthetic accessibility | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.982 |
| Logd | 3.69 |
| Logp | 5.353 |
| F (20%) | 0.002 |
| F (30%) | 0.034 |
| Mdck | - |
| Ppb | 98.38% |
| Vdss | 3.247 |
| Fu | 2.19% |
| Cyp1a2-inh | 0.945 |
| Cyp1a2-sub | 0.472 |
| Cyp2c19-inh | 0.935 |
| Cyp2c19-sub | 0.406 |
| Cl | 3.833 |
| T12 | 0.074 |
| H-ht | 0.681 |
| Dili | 0.962 |
| Roa | 0.138 |
| Fdamdd | 0.876 |
| Skinsen | 0.041 |
| Ec | 0.008 |
| Ei | 0.047 |
| Respiratory | 0.279 |
| Bcf | 3.574 |
| Igc50 | 4.988 |
| Lc50 | 5.838 |
| Lc50dm | 5.627 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.012 |
| Nr-aromatase | 0.623 |
| Nr-er | 0.749 |
| Nr-er-lbd | 0.746 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.756 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.679 |
| Sr-p53 | 0.091 |
| Vol | 304.58 |
| Dense | 1.048 |
| Flex | 0.118 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.757 |
| Synth | 3.591 |
| Fsp3 | 0.25 |
| Mce-18 | 54.4 |
| Natural product-likeness | -1.273 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |