| General Information | |
|---|---|
| ZINC ID | ZINC000036520595 |
| Molecular Weight (Da) | 414 |
| SMILES | CN(CC1CC1)c1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl1N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.378 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.486 |
| Activity (Ki) in nM | 51.2861 |
| Polar Surface Area (PSA) | 65.46 |
| 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 | 0.905 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.73 |
| Xlogp3 | 4.24 |
| Wlogp | 4.22 |
| Mlogp | 3.31 |
| Silicos-it log p | 3.97 |
| Consensus log p | 3.89 |
| Esol log s | -4.92 |
| Esol solubility (mg/ml) | 0.00496 |
| Esol solubility (mol/l) | 0.000012 |
| Esol class | Moderately |
| Ali log s | -5.33 |
| Ali solubility (mg/ml) | 0.00196 |
| Ali solubility (mol/l) | 0.00000472 |
| Ali class | Moderately |
| Silicos-it logsw | -6.43 |
| Silicos-it solubility (mg/ml) | 0.000155 |
| Silicos-it solubility (mol/l) | 0.00000037 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| 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 | 3.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.242 |
| Logd | 4.16 |
| Logp | 5.481 |
| F (20%) | 0.002 |
| F (30%) | 0.014 |
| Mdck | - |
| Ppb | 95.54% |
| Vdss | 1.193 |
| Fu | 2.26% |
| Cyp1a2-inh | 0.713 |
| Cyp1a2-sub | 0.798 |
| Cyp2c19-inh | 0.856 |
| Cyp2c19-sub | 0.198 |
| Cl | 3.05 |
| T12 | 0.065 |
| H-ht | 0.836 |
| Dili | 0.851 |
| Roa | 0.888 |
| Fdamdd | 0.482 |
| Skinsen | 0.188 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.672 |
| Bcf | 2.272 |
| Igc50 | 4.969 |
| Lc50 | 5.289 |
| Lc50dm | 5.882 |
| Nr-ar | 0.36 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.286 |
| Nr-aromatase | 0.772 |
| Nr-er | 0.333 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.944 |
| Sr-are | 0.673 |
| Sr-atad5 | 0.053 |
| Sr-hse | 0.555 |
| Sr-mmp | 0.838 |
| Sr-p53 | 0.938 |
| Vol | 419.465 |
| Dense | 0.985 |
| Flex | 0.318 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.741 |
| Synth | 3.155 |
| Fsp3 | 0.478 |
| Mce-18 | 77.647 |
| Natural product-likeness | -0.963 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |