| General Information | |
|---|---|
| ZINC ID | ZINC000013493227 |
| Molecular Weight (Da) | 421 |
| SMILES | COc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccccc2OC)cc1 |
| Molecular Formula | C24N4O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.469 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 4.655 |
| Activity (Ki) in nM | 436.516 |
| Polar Surface Area (PSA) | 68.62 |
| 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 | 0.96489864 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.34 |
| Xlogp3 | 4.55 |
| Wlogp | 3.61 |
| Mlogp | 2.99 |
| Silicos-it log p | 3.27 |
| Consensus log p | 3.75 |
| Esol log s | -5.26 |
| Esol solubility (mg/ml) | 0.00232 |
| Esol solubility (mol/l) | 0.00000553 |
| Esol class | Moderately |
| Ali log s | -5.71 |
| Ali solubility (mg/ml) | 0.000813 |
| Ali solubility (mol/l) | 0.00000193 |
| Ali class | Moderately |
| Silicos-it logsw | -6.71 |
| Silicos-it solubility (mg/ml) | 0.0000811 |
| Silicos-it solubility (mol/l) | 0.00000019 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.63 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.063 |
| Logd | 3.336 |
| Logp | 3.509 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 96.27% |
| Vdss | 0.862 |
| Fu | 3.53% |
| Cyp1a2-inh | 0.089 |
| Cyp1a2-sub | 0.85 |
| Cyp2c19-inh | 0.677 |
| Cyp2c19-sub | 0.915 |
| Cl | 9.87 |
| T12 | 0.161 |
| H-ht | 0.819 |
| Dili | 0.943 |
| Roa | 0.671 |
| Fdamdd | 0.08 |
| Skinsen | 0.083 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.868 |
| Bcf | 1.25 |
| Igc50 | 4.385 |
| Lc50 | 5.456 |
| Lc50dm | 5.726 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.889 |
| Nr-aromatase | 0.918 |
| Nr-er | 0.831 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.261 |
| Sr-are | 0.88 |
| Sr-atad5 | 0.648 |
| Sr-hse | 0.056 |
| Sr-mmp | 0.748 |
| Sr-p53 | 0.907 |
| Vol | 436.064 |
| Dense | 0.964 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.653 |
| Synth | 2.358 |
| Fsp3 | 0.333 |
| Mce-18 | 50.875 |
| Natural product-likeness | -1.065 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |