| General Information | |
|---|---|
| ZINC ID | ZINC000013447497 |
| Molecular Weight (Da) | 390 |
| SMILES | COc1ccc(C(=O)c2c3n(c4ccccc24)[C@H](CN2CCOCC2)CC3)cc1 |
| Molecular Formula | C24N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.417 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.883 |
| Activity (Ki) in nM | 0.3236 |
| Polar Surface Area (PSA) | 43.7 |
| 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 | 0.872 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.8 |
| Xlogp3 | 3.37 |
| Wlogp | 3.32 |
| Mlogp | 2.08 |
| Silicos-it log p | 3.96 |
| Consensus log p | 3.31 |
| Esol log s | -4.44 |
| Esol solubility (mg/ml) | 0.0143 |
| Esol solubility (mol/l) | 0.0000366 |
| Esol class | Moderately |
| Ali log s | -3.97 |
| Ali solubility (mg/ml) | 0.0422 |
| Ali solubility (mol/l) | 0.000108 |
| Ali class | Soluble |
| Silicos-it logsw | -6.17 |
| Silicos-it solubility (mg/ml) | 0.000263 |
| Silicos-it solubility (mol/l) | 0.00000067 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.29 |
| 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 | 1 |
| Synthetic accessibility | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.656 |
| Logd | 3.19 |
| Logp | 3.759 |
| F (20%) | 0.323 |
| F (30%) | 0.079 |
| Mdck | - |
| Ppb | 96.16% |
| Vdss | 2.298 |
| Fu | 1.77% |
| Cyp1a2-inh | 0.584 |
| Cyp1a2-sub | 0.786 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.502 |
| Cl | 9.661 |
| T12 | 0.031 |
| H-ht | 0.957 |
| Dili | 0.859 |
| Roa | 0.292 |
| Fdamdd | 0.734 |
| Skinsen | 0.613 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.835 |
| Bcf | 1.795 |
| Igc50 | 4.632 |
| Lc50 | 5.809 |
| Lc50dm | 6.042 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.038 |
| Nr-ahr | 0.499 |
| Nr-aromatase | 0.063 |
| Nr-er | 0.343 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.396 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.151 |
| Sr-p53 | 0.141 |
| Vol | 408.15 |
| Dense | 0.956 |
| Flex | 0.185 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.623 |
| Synth | 2.918 |
| Fsp3 | 0.375 |
| Mce-18 | 85.606 |
| Natural product-likeness | -0.777 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |