| General Information | |
|---|---|
| ZINC ID | ZINC000045318924 |
| Molecular Weight (Da) | 381 |
| SMILES | C[C@]1(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1(Cl)Cl |
| Molecular Formula | C19Cl2N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.487 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 3.08 |
| Activity (Ki) in nM | 707.946 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 0.95516824 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.56 |
| Xlogp3 | 2.9 |
| Wlogp | 3.36 |
| Mlogp | 2.23 |
| Silicos-it log p | 4.3 |
| Consensus log p | 3.27 |
| Esol log s | -3.97 |
| Esol solubility (mg/ml) | 4.11E-02 |
| Esol solubility (mol/l) | 1.08E-04 |
| Esol class | Soluble |
| Ali log s | -3.28 |
| Ali solubility (mg/ml) | 1.98E-01 |
| Ali solubility (mol/l) | 5.20E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.77 |
| Silicos-it solubility (mg/ml) | 6.54E-04 |
| Silicos-it solubility (mol/l) | 1.71E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.57 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.468 |
| Logd | 3.473 |
| Logp | 3.711 |
| F (20%) | 0.01 |
| F (30%) | 0.006 |
| Mdck | 2.81E-05 |
| Ppb | 0.8569 |
| Vdss | 2.373 |
| Fu | 0.091 |
| Cyp1a2-inh | 0.549 |
| Cyp1a2-sub | 0.789 |
| Cyp2c19-inh | 0.862 |
| Cyp2c19-sub | 0.825 |
| Cl | 6.97 |
| T12 | 0.053 |
| H-ht | 0.366 |
| Dili | 0.602 |
| Roa | 0.572 |
| Fdamdd | 0.121 |
| Skinsen | 0.247 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.616 |
| Bcf | 0.864 |
| Igc50 | 3.365 |
| Lc50 | 3.719 |
| Lc50dm | 4.352 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.036 |
| Nr-ahr | 0.595 |
| Nr-aromatase | 0.478 |
| Nr-er | 0.237 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.469 |
| Sr-atad5 | 0.096 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.02 |
| Sr-p53 | 0.532 |
| Vol | 359.768 |
| Dense | 1.057 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 4 |
| Synth | 0.585 |
| Fsp3 | 3.094 |
| Mce-18 | 0.526 |
| Natural product-likeness | 83.586 |
| Alarm nmr | -1.123 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |