| General Information | |
|---|---|
| ZINC ID | ZINC000035245271 |
| Molecular Weight (Da) | 480 |
| SMILES | CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(OC)cc1)C(=O)[C@@H](C)Cl |
| Molecular Formula | C27Cl1N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.09 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 5.032 |
| Activity (Ki) in nM | 45.7088 |
| Polar Surface Area (PSA) | 54.78 |
| 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 | 0.891 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.26 |
| Xlogp3 | 4.76 |
| Wlogp | 4.47 |
| Mlogp | 3.05 |
| Silicos-it log p | 4.16 |
| Consensus log p | 4.14 |
| Esol log s | -5.52 |
| Esol solubility (mg/ml) | 0.00143 |
| Esol solubility (mol/l) | 0.00000299 |
| Esol class | Moderately |
| Ali log s | -5.64 |
| Ali solubility (mg/ml) | 0.0011 |
| Ali solubility (mol/l) | 0.00000229 |
| Ali class | Moderately |
| Silicos-it logsw | -7.46 |
| Silicos-it solubility (mg/ml) | 0.0000168 |
| Silicos-it solubility (mol/l) | 3.49E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.85 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 4.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.496 |
| Logd | 3.768 |
| Logp | 4.98 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 97.40% |
| Vdss | 0.522 |
| Fu | 0.95% |
| Cyp1a2-inh | 0.048 |
| Cyp1a2-sub | 0.874 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.94 |
| Cl | 4.882 |
| T12 | 0.238 |
| H-ht | 0.855 |
| Dili | 0.964 |
| Roa | 0.037 |
| Fdamdd | 0.92 |
| Skinsen | 0.086 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.038 |
| Bcf | 1.827 |
| Igc50 | 4.357 |
| Lc50 | 5.97 |
| Lc50dm | 4.194 |
| Nr-ar | 0.35 |
| Nr-ar-lbd | 0.315 |
| Nr-ahr | 0.158 |
| Nr-aromatase | 0.776 |
| Nr-er | 0.694 |
| Nr-er-lbd | 0.812 |
| Nr-ppar-gamma | 0.092 |
| Sr-are | 0.839 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.832 |
| Sr-p53 | 0.516 |
| Vol | 489.53 |
| Dense | 0.979 |
| Flex | 0.435 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.418 |
| Synth | 3.293 |
| Fsp3 | 0.333 |
| Mce-18 | 73.333 |
| Natural product-likeness | -0.923 |
| Alarm nmr | 1 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |