| General Information | |
|---|---|
| ZINC ID | ZINC000299840623 |
| Molecular Weight (Da) | 465 |
| SMILES | CC1CCC(NC(=O)c2cc3cc(-c4ccco4)cnc3n(CCN3CCOCC3)c2=O)CC1 |
| Molecular Formula | C26N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.819 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 3.347 |
| Activity (Ki) in nM | 0.347 |
| Polar Surface Area (PSA) | 89.6 |
| 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 | 0.97 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.02 |
| Xlogp3 | 2.72 |
| Wlogp | 2.92 |
| Mlogp | 1.91 |
| Silicos-it log p | 3.43 |
| Consensus log p | 3 |
| Esol log s | -4.3 |
| Esol solubility (mg/ml) | 0.0234 |
| Esol solubility (mol/l) | 0.0000503 |
| Esol class | Moderately |
| Ali log s | -4.26 |
| Ali solubility (mg/ml) | 0.0258 |
| Ali solubility (mol/l) | 0.0000555 |
| Ali class | Moderately |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 0.000119 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.2 |
| 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 | 1 |
| Synthetic accessibility | 4.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.361 |
| Logd | 3.135 |
| Logp | 3.662 |
| F (20%) | 0.247 |
| F (30%) | 0.544 |
| Mdck | 1.82E-05 |
| Ppb | 0.7124 |
| Vdss | 2.714 |
| Fu | 0.0944 |
| Cyp1a2-inh | 0.167 |
| Cyp1a2-sub | 0.148 |
| Cyp2c19-inh | 0.657 |
| Cyp2c19-sub | 0.212 |
| Cl | 7.015 |
| T12 | 0.04 |
| H-ht | 0.792 |
| Dili | 0.729 |
| Roa | 0.836 |
| Fdamdd | 0.055 |
| Skinsen | 0.111 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.177 |
| Bcf | 0.853 |
| Igc50 | 2.688 |
| Lc50 | 4.627 |
| Lc50dm | 4.402 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.487 |
| Nr-aromatase | 0.363 |
| Nr-er | 0.488 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.731 |
| Sr-atad5 | 0.072 |
| Sr-hse | 0.257 |
| Sr-mmp | 0.111 |
| Sr-p53 | 0.352 |
| Vol | 473.526 |
| Dense | 0.98 |
| Flex | 0.233 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.602 |
| Synth | 2.713 |
| Fsp3 | 0.5 |
| Mce-18 | 65.333 |
| Natural product-likeness | -1.482 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |