| General Information | |
|---|---|
| ZINC ID | ZINC000040954739 |
| Molecular Weight (Da) | 462 |
| SMILES | CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(OC)cc1)C(=O)COC |
| Molecular Formula | C27N3O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.297 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 3.752 |
| Activity (Ki) in nM | 457.088 |
| Polar Surface Area (PSA) | 64.01 |
| 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 | 0.9279704 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.42 |
| Xlogp3 | 3.62 |
| Wlogp | 3.49 |
| Mlogp | 2.05 |
| Silicos-it log p | 3.35 |
| Consensus log p | 3.39 |
| Esol log s | -4.63 |
| Esol solubility (mg/ml) | 0.0109 |
| Esol solubility (mol/l) | 0.0000236 |
| Esol class | Moderately |
| Ali log s | -4.65 |
| Ali solubility (mg/ml) | 0.0103 |
| Ali solubility (mol/l) | 0.0000223 |
| Ali class | Moderately |
| Silicos-it logsw | -6.96 |
| Silicos-it solubility (mg/ml) | 0.0000508 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.55 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| 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 | 4.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.99 |
| Logd | 3.06 |
| Logp | 4.148 |
| F (20%) | 0.975 |
| F (30%) | 0.994 |
| Mdck | - |
| Ppb | 88.65% |
| Vdss | 0.868 |
| Fu | 5.81% |
| Cyp1a2-inh | 0.022 |
| Cyp1a2-sub | 0.657 |
| Cyp2c19-inh | 0.779 |
| Cyp2c19-sub | 0.912 |
| Cl | 3.078 |
| T12 | 0.225 |
| H-ht | 0.831 |
| Dili | 0.953 |
| Roa | 0.014 |
| Fdamdd | 0.9 |
| Skinsen | 0.167 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.01 |
| Bcf | 1.229 |
| Igc50 | 3.877 |
| Lc50 | 5.209 |
| Lc50dm | 3.606 |
| Nr-ar | 0.491 |
| Nr-ar-lbd | 0.319 |
| Nr-ahr | 0.14 |
| Nr-aromatase | 0.568 |
| Nr-er | 0.598 |
| Nr-er-lbd | 0.071 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.836 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.615 |
| Sr-p53 | 0.565 |
| Vol | 483.109 |
| Dense | 0.955 |
| Flex | 0.478 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.479 |
| Synth | 2.964 |
| Fsp3 | 0.333 |
| Mce-18 | 70.278 |
| Natural product-likeness | -1.131 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |