| General Information | |
|---|---|
| ZINC ID | ZINC000045354154 |
| Molecular Weight (Da) | 322 |
| SMILES | C[C@H]1CC[C@@H](C)N1c1ccc(-c2cccc(Cl)c2Cl)nn1 |
| Molecular Formula | C16Cl2N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.257 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 21 |
| LogP | 5.408 |
| Activity (Ki) in nM | 1.259 |
| 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 | 0.793 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.29 |
| Xlogp3 | 4.57 |
| Wlogp | 4.45 |
| Mlogp | 4.15 |
| Silicos-it log p | 4.16 |
| Consensus log p | 4.12 |
| Esol log s | -5.01 |
| Esol solubility (mg/ml) | 0.00316 |
| Esol solubility (mol/l) | 0.00000982 |
| Esol class | Moderately |
| Ali log s | -4.9 |
| Ali solubility (mg/ml) | 0.00403 |
| Ali solubility (mol/l) | 0.0000125 |
| Ali class | Moderately |
| Silicos-it logsw | -6.14 |
| Silicos-it solubility (mg/ml) | 0.000235 |
| Silicos-it solubility (mol/l) | 0.00000072 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.02 |
| 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 | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.081 |
| Logd | 3.994 |
| Logp | 5.416 |
| F (20%) | 0.001 |
| F (30%) | 0.024 |
| Mdck | 1.72E-05 |
| Ppb | 0.987 |
| Vdss | 3.286 |
| Fu | 0.0204 |
| Cyp1a2-inh | 0.947 |
| Cyp1a2-sub | 0.778 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.328 |
| Cl | 4.615 |
| T12 | 0.047 |
| H-ht | 0.946 |
| Dili | 0.95 |
| Roa | 0.12 |
| Fdamdd | 0.829 |
| Skinsen | 0.286 |
| Ec | 0.007 |
| Ei | 0.06 |
| Respiratory | 0.843 |
| Bcf | 3.519 |
| Igc50 | 4.84 |
| Lc50 | 5.483 |
| Lc50dm | 5.386 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.013 |
| Nr-aromatase | 0.881 |
| Nr-er | 0.449 |
| Nr-er-lbd | 0.46 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.679 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.453 |
| Sr-p53 | 0.036 |
| Vol | 307.217 |
| Dense | 1.045 |
| 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 | 1 |
| Toxicophores | 0 |
| Qed | 0.793 |
| Synth | 3.176 |
| Fsp3 | 0.375 |
| Mce-18 | 57.182 |
| Natural product-likeness | -1.406 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |