| General Information | |
|---|---|
| ZINC ID | ZINC000084670831 |
| Molecular Weight (Da) | 430 |
| SMILES | CCC(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 |
| Molecular Formula | C22H21Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.115 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.451 |
| Activity (Ki) in nM | 0.1096 |
| Polar Surface Area (PSA) | 56.15 |
| 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 | 0.924 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.6 |
| Xlogp3 | 4.92 |
| Wlogp | 5.26 |
| Mlogp | 3.79 |
| Silicos-it log p | 4.82 |
| Consensus log p | 4.48 |
| Esol log s | -5.71 |
| Esol solubility (mg/ml) | 0.000836 |
| Esol solubility (mol/l) | 0.00000194 |
| Esol class | Moderately |
| Ali log s | -5.84 |
| Ali solubility (mg/ml) | 0.000628 |
| Ali solubility (mol/l) | 0.00000146 |
| Ali class | Moderately |
| Silicos-it logsw | -7.98 |
| Silicos-it solubility (mg/ml) | 0.00000449 |
| Silicos-it solubility (mol/l) | 1.04E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| 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 | 3.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.633 |
| Logd | 4.265 |
| Logp | 4.957 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.30% |
| Vdss | 0.904 |
| Fu | 1.80% |
| Cyp1a2-inh | 0.609 |
| Cyp1a2-sub | 0.741 |
| Cyp2c19-inh | 0.944 |
| Cyp2c19-sub | 0.205 |
| Cl | 2.085 |
| T12 | 0.076 |
| H-ht | 0.301 |
| Dili | 0.963 |
| Roa | 0.595 |
| Fdamdd | 0.486 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.03 |
| Bcf | 2.04 |
| Igc50 | 4.576 |
| Lc50 | 6.264 |
| Lc50dm | 5.624 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.039 |
| Nr-ahr | 0.855 |
| Nr-aromatase | 0.887 |
| Nr-er | 0.668 |
| Nr-er-lbd | 0.171 |
| Nr-ppar-gamma | 0.606 |
| Sr-are | 0.821 |
| Sr-atad5 | 0.772 |
| Sr-hse | 0.293 |
| Sr-mmp | 0.753 |
| Sr-p53 | 0.901 |
| Vol | 412.107 |
| Dense | 1.041 |
| Flex | 0.208 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.588 |
| Synth | 2.962 |
| Fsp3 | 0.273 |
| Mce-18 | 72.286 |
| Natural product-likeness | -1.112 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |