| General Information | |
|---|---|
| ZINC ID | ZINC000033974936 |
| Molecular Weight (Da) | 523 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(OC(=O)CCCN3CCOCC3)cc(C(C)(C)CCCCC#N)cc1OC2(C)C |
| Molecular Formula | C32N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 153.481 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 38 |
| LogP | 6.268 |
| Activity (Ki) in nM | 7.943 |
| Polar Surface Area (PSA) | 71.79 |
| 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 | 0.855 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.69 |
| Ilogp | 5.2 |
| Xlogp3 | 7.91 |
| Wlogp | 6.3 |
| Mlogp | 3.89 |
| Silicos-it log p | 7.01 |
| Consensus log p | 6.06 |
| Esol log s | -7.45 |
| Esol solubility (mg/ml) | 0.0000183 |
| Esol solubility (mol/l) | 3.51E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.27 |
| Ali solubility (mg/ml) | 0.00000028 |
| Ali solubility (mol/l) | 5.41E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.93 |
| Silicos-it solubility (mg/ml) | 0.00000614 |
| Silicos-it solubility (mol/l) | 1.17E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.87 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.079 |
| Logd | 4.835 |
| Logp | 7.407 |
| F (20%) | 0.877 |
| F (30%) | 0.952 |
| Mdck | 1.86E-05 |
| Ppb | 0.9621 |
| Vdss | 1.825 |
| Fu | 0.0306 |
| Cyp1a2-inh | 0.049 |
| Cyp1a2-sub | 0.106 |
| Cyp2c19-inh | 0.196 |
| Cyp2c19-sub | 0.474 |
| Cl | 6.371 |
| T12 | 0.066 |
| H-ht | 0.822 |
| Dili | 0.037 |
| Roa | 0.663 |
| Fdamdd | 0.886 |
| Skinsen | 0.858 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.952 |
| Bcf | 1.157 |
| Igc50 | 4.584 |
| Lc50 | 5.922 |
| Lc50dm | 5.989 |
| Nr-ar | 0.139 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.058 |
| Nr-aromatase | 0.748 |
| Nr-er | 0.235 |
| Nr-er-lbd | 0.049 |
| Nr-ppar-gamma | 0.05 |
| Sr-are | 0.745 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.098 |
| Sr-mmp | 0.523 |
| Sr-p53 | 0.286 |
| Vol | 566.501 |
| Dense | 0.922 |
| Flex | 0.458 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.148 |
| Synth | 3.919 |
| Fsp3 | 0.688 |
| Mce-18 | 90 |
| Natural product-likeness | 0.511 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |