| General Information | |
|---|---|
| ZINC ID | ZINC000103268347 |
| Molecular Weight (Da) | 362 |
| SMILES | O=C(NCc1ccccc1Cl)c1nc2c(-c3ccccc3)cccc2[nH]1 |
| Molecular Formula | C21Cl1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.703 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.393 |
| Activity (Ki) in nM | 446.684 |
| Polar Surface Area (PSA) | 57.78 |
| 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 | 1.1383816 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.17 |
| Xlogp3 | 4.85 |
| Wlogp | 4.66 |
| Mlogp | 3.61 |
| Silicos-it log p | 5.18 |
| Consensus log p | 4.29 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 1.42E-03 |
| Esol solubility (mol/l) | 3.92E-06 |
| Esol class | Moderately |
| Ali log s | -5.8 |
| Ali solubility (mg/ml) | 5.77E-04 |
| Ali solubility (mol/l) | 1.59E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.92 |
| Silicos-it solubility (mg/ml) | 4.37E-07 |
| Silicos-it solubility (mol/l) | 1.21E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| 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 | 2 |
| Synthetic accessibility | 2.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.542 |
| Logd | 4.357 |
| Logp | 5.12 |
| F (20%) | 0.959 |
| F (30%) | 0.494 |
| Mdck | 1.92E-05 |
| Ppb | 0.9974 |
| Vdss | 0.888 |
| Fu | 0.0087 |
| Cyp1a2-inh | 0.989 |
| Cyp1a2-sub | 0.399 |
| Cyp2c19-inh | 0.977 |
| Cyp2c19-sub | 0.06 |
| Cl | 4.146 |
| T12 | 0.162 |
| H-ht | 0.826 |
| Dili | 0.824 |
| Roa | 0.385 |
| Fdamdd | 0.659 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.395 |
| Bcf | 1.013 |
| Igc50 | 4.372 |
| Lc50 | 5.157 |
| Lc50dm | 5.76 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.096 |
| Nr-ahr | 0.923 |
| Nr-aromatase | 0.795 |
| Nr-er | 0.644 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.759 |
| Sr-are | 0.883 |
| Sr-atad5 | 0.769 |
| Sr-hse | 0.431 |
| Sr-mmp | 0.745 |
| Sr-p53 | 0.727 |
| Vol | 365.537 |
| Dense | 0.988 |
| Flex | 23 |
| Nstereo | 0.217 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.547 |
| Fsp3 | 2.056 |
| Mce-18 | 0.048 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.277 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |