| General Information | |
|---|---|
| ZINC ID | ZINC000035229148 |
| Molecular Weight (Da) | 446 |
| SMILES | CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(OC)cc1)C(=O)CC |
| Molecular Formula | C27N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.47 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 4.682 |
| Activity (Ki) in nM | 537.032 |
| 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 | 0.79915165 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.38 |
| Xlogp3 | 4.2 |
| Wlogp | 4.26 |
| Mlogp | 2.85 |
| Silicos-it log p | 3.81 |
| Consensus log p | 3.9 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 0.00478 |
| Esol solubility (mol/l) | 0.0000107 |
| Esol class | Moderately |
| Ali log s | -5.06 |
| Ali solubility (mg/ml) | 0.00388 |
| Ali solubility (mol/l) | 0.00000871 |
| Ali class | Moderately |
| Silicos-it logsw | -7.23 |
| Silicos-it solubility (mg/ml) | 0.000026 |
| Silicos-it solubility (mol/l) | 5.83E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.171 |
| Logd | 3.405 |
| Logp | 4.64 |
| F (20%) | 0.181 |
| F (30%) | 0.977 |
| Mdck | - |
| Ppb | 95.18% |
| Vdss | 0.584 |
| Fu | 2.39% |
| Cyp1a2-inh | 0.042 |
| Cyp1a2-sub | 0.798 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.929 |
| Cl | 4.928 |
| T12 | 0.196 |
| H-ht | 0.898 |
| Dili | 0.962 |
| Roa | 0.027 |
| Fdamdd | 0.929 |
| Skinsen | 0.104 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.018 |
| Bcf | 1.453 |
| Igc50 | 4.077 |
| Lc50 | 5.636 |
| Lc50dm | 3.777 |
| Nr-ar | 0.177 |
| Nr-ar-lbd | 0.579 |
| Nr-ahr | 0.108 |
| Nr-aromatase | 0.225 |
| Nr-er | 0.7 |
| Nr-er-lbd | 0.558 |
| Nr-ppar-gamma | 0.055 |
| Sr-are | 0.783 |
| Sr-atad5 | 0.036 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.598 |
| Sr-p53 | 0.259 |
| Vol | 474.319 |
| Dense | 0.939 |
| Flex | 0.435 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.492 |
| Synth | 2.928 |
| Fsp3 | 0.333 |
| Mce-18 | 70.278 |
| Natural product-likeness | -1.079 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |