| General Information | |
|---|---|
| ZINC ID | ZINC000013817273 |
| Molecular Weight (Da) | 480 |
| SMILES | COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12 |
| Molecular Formula | C27N3O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.822 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 35 |
| LogP | 3.15 |
| Activity (Ki) in nM | 3981.07 |
| Polar Surface Area (PSA) | 82.03 |
| 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 | 0.97073566 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.5 |
| Xlogp3 | 3.16 |
| Wlogp | 2.42 |
| Mlogp | 1.7 |
| Silicos-it log p | 3.9 |
| Consensus log p | 2.94 |
| Esol log s | -4.4 |
| Esol solubility (mg/ml) | 0.0193 |
| Esol solubility (mol/l) | 0.0000402 |
| Esol class | Moderately |
| Ali log s | -4.55 |
| Ali solubility (mg/ml) | 0.0134 |
| Ali solubility (mol/l) | 0.000028 |
| Ali class | Moderately |
| Silicos-it logsw | -6.86 |
| Silicos-it solubility (mg/ml) | 0.0000662 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.98 |
| 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 | 2 |
| Synthetic accessibility | 4.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.764 |
| Logd | 3.171 |
| Logp | 2.738 |
| F (20%) | 0.148 |
| F (30%) | 0.224 |
| Mdck | - |
| Ppb | 88.23% |
| Vdss | 1.244 |
| Fu | 10.59% |
| Cyp1a2-inh | 0.122 |
| Cyp1a2-sub | 0.129 |
| Cyp2c19-inh | 0.787 |
| Cyp2c19-sub | 0.893 |
| Cl | 7.062 |
| T12 | 0.086 |
| H-ht | 0.746 |
| Dili | 0.506 |
| Roa | 0.392 |
| Fdamdd | 0.048 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.535 |
| Bcf | 0.983 |
| Igc50 | 3.077 |
| Lc50 | 4.233 |
| Lc50dm | 5.219 |
| Nr-ar | 0.402 |
| Nr-ar-lbd | 0.037 |
| Nr-ahr | 0.734 |
| Nr-aromatase | 0.083 |
| Nr-er | 0.234 |
| Nr-er-lbd | 0.119 |
| Nr-ppar-gamma | 0.165 |
| Sr-are | 0.374 |
| Sr-atad5 | 0.069 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.042 |
| Sr-p53 | 0.144 |
| Vol | 494.536 |
| Dense | 0.969 |
| Flex | 0.458 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.476 |
| Synth | 2.872 |
| Fsp3 | 0.407 |
| Mce-18 | 73.842 |
| Natural product-likeness | -0.748 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |