| General Information | |
|---|---|
| ZINC ID | ZINC000045260919 |
| Molecular Weight (Da) | 321 |
| SMILES | O=C1CCC(=O)N1c1ccc(-c2cccc(Cl)c2Cl)cn1 |
| Molecular Formula | C15Cl2N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 79.858 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 21 |
| LogP | 3.229 |
| Activity (Ki) in nM | 3981.072 |
| Polar Surface Area (PSA) | 50.27 |
| 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 | 0.85244667 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.13 |
| Ilogp | 2.34 |
| Xlogp3 | 2.85 |
| Wlogp | 3.33 |
| Mlogp | 3.31 |
| Silicos-it log p | 3.91 |
| Consensus log p | 3.15 |
| Esol log s | -3.92 |
| Esol solubility (mg/ml) | 3.88E-02 |
| Esol solubility (mol/l) | 1.21E-04 |
| Esol class | Soluble |
| Ali log s | -3.56 |
| Ali solubility (mg/ml) | 8.76E-02 |
| Ali solubility (mol/l) | 2.73E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.97 |
| Silicos-it solubility (mg/ml) | 3.40E-04 |
| Silicos-it solubility (mol/l) | 1.06E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.24 |
| 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 | 0 |
| Synthetic accessibility | 2.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.997 |
| Logd | 3.366 |
| Logp | 3.91 |
| F (20%) | 0.039 |
| F (30%) | 0.098 |
| Mdck | 2.34E-05 |
| Ppb | 0.9733 |
| Vdss | 0.455 |
| Fu | 0.0131 |
| Cyp1a2-inh | 0.987 |
| Cyp1a2-sub | 0.245 |
| Cyp2c19-inh | 0.88 |
| Cyp2c19-sub | 0.061 |
| Cl | 4.449 |
| T12 | 0.55 |
| H-ht | 0.523 |
| Dili | 0.883 |
| Roa | 0.492 |
| Fdamdd | 0.86 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.118 |
| Respiratory | 0.333 |
| Bcf | 1.815 |
| Igc50 | 4.746 |
| Lc50 | 5.572 |
| Lc50dm | 5.51 |
| Nr-ar | 0.602 |
| Nr-ar-lbd | 0.053 |
| Nr-ahr | 0.709 |
| Nr-aromatase | 0.726 |
| Nr-er | 0.933 |
| Nr-er-lbd | 0.974 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.924 |
| Sr-atad5 | 0.453 |
| Sr-hse | 0.478 |
| Sr-mmp | 0.945 |
| Sr-p53 | 0.718 |
| Vol | 291.231 |
| Dense | 1.099 |
| Flex | 17 |
| Nstereo | 0.118 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.741 |
| Fsp3 | 2.517 |
| Mce-18 | 0 |
| Natural product-likeness | 17 |
| Alarm nmr | -1.236 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |