| General Information | |
|---|---|
| ZINC ID | ZINC000299836953 |
| Molecular Weight (Da) | 380 |
| SMILES | CCOc1ccc(Cc2nc3cc(C(=O)OC)ccc3n2CCC(C)C)cc1 |
| Molecular Formula | C23N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.32 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 28 |
| LogP | 5.234 |
| Activity (Ki) in nM | 295.121 |
| Polar Surface Area (PSA) | 53.35 |
| 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 | 0.87932026 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.39 |
| Ilogp | 4.21 |
| Xlogp3 | 5.21 |
| Wlogp | 4.86 |
| Mlogp | 3.62 |
| Silicos-it log p | 5.12 |
| Consensus log p | 4.6 |
| Esol log s | -5.28 |
| Esol solubility (mg/ml) | 1.98E-03 |
| Esol solubility (mol/l) | 5.20E-06 |
| Esol class | Moderately |
| Ali log s | -6.08 |
| Ali solubility (mg/ml) | 3.18E-04 |
| Ali solubility (mol/l) | 8.36E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.19 |
| Silicos-it solubility (mg/ml) | 2.47E-05 |
| Silicos-it solubility (mol/l) | 6.50E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.92 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.795 |
| Logd | 4.699 |
| Logp | 5.037 |
| F (20%) | 0.064 |
| F (30%) | 0.969 |
| Mdck | 1.96E-05 |
| Ppb | 0.9811 |
| Vdss | 1.461 |
| Fu | 0.0108 |
| Cyp1a2-inh | 0.246 |
| Cyp1a2-sub | 0.789 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.11 |
| Cl | 10.009 |
| T12 | 0.456 |
| H-ht | 0.23 |
| Dili | 0.913 |
| Roa | 0.081 |
| Fdamdd | 0.711 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.223 |
| Bcf | 1.63 |
| Igc50 | 4.861 |
| Lc50 | 5.662 |
| Lc50dm | 5.801 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.342 |
| Nr-aromatase | 0.094 |
| Nr-er | 0.687 |
| Nr-er-lbd | 0.776 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.606 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.442 |
| Sr-mmp | 0.34 |
| Sr-p53 | 0.755 |
| Vol | 407.967 |
| Dense | 0.932 |
| Flex | 17 |
| Nstereo | 0.529 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.524 |
| Fsp3 | 2.113 |
| Mce-18 | 0.391 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.271 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |