| General Information | |
|---|---|
| ZINC ID | ZINC000299857981 |
| Molecular Weight (Da) | 425 |
| SMILES | CCOCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(OC)c21 |
| Molecular Formula | C25N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.652 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 3.669 |
| Activity (Ki) in nM | 0.708 |
| Polar Surface Area (PSA) | 69.56 |
| 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 | 0.8516677 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.22 |
| Xlogp3 | 4.05 |
| Wlogp | 3.75 |
| Mlogp | 2.26 |
| Silicos-it log p | 4.1 |
| Consensus log p | 3.67 |
| Esol log s | -4.73 |
| Esol solubility (mg/ml) | 7.83E-03 |
| Esol solubility (mol/l) | 1.84E-05 |
| Esol class | Moderately |
| Ali log s | -5.21 |
| Ali solubility (mg/ml) | 2.59E-03 |
| Ali solubility (mol/l) | 6.10E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.22 |
| Silicos-it solubility (mg/ml) | 2.57E-04 |
| Silicos-it solubility (mol/l) | 6.05E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.01 |
| 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 | 3 |
| Synthetic accessibility | 5.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.695 |
| Logd | 3.497 |
| Logp | 3.992 |
| F (20%) | 0.003 |
| F (30%) | 0.008 |
| Mdck | 4.85E-05 |
| Ppb | 0.7641 |
| Vdss | 0.832 |
| Fu | 0.1272 |
| Cyp1a2-inh | 0.177 |
| Cyp1a2-sub | 0.444 |
| Cyp2c19-inh | 0.762 |
| Cyp2c19-sub | 0.13 |
| Cl | 2.868 |
| T12 | 0.029 |
| H-ht | 0.576 |
| Dili | 0.207 |
| Roa | 0.096 |
| Fdamdd | 0.453 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.296 |
| Bcf | 1.754 |
| Igc50 | 3.989 |
| Lc50 | 5.194 |
| Lc50dm | 6.368 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.591 |
| Nr-aromatase | 0.013 |
| Nr-er | 0.226 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.614 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.875 |
| Sr-mmp | 0.367 |
| Sr-p53 | 0.529 |
| Vol | 439.509 |
| Dense | 0.965 |
| Flex | 25 |
| Nstereo | 0.32 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.688 |
| Fsp3 | 3.752 |
| Mce-18 | 0.6 |
| Natural product-likeness | 70 |
| Alarm nmr | -0.866 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |