| General Information | |
|---|---|
| ZINC ID | ZINC000040973113 |
| Molecular Weight (Da) | 453 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(OC)ccc(OC)c21 |
| Molecular Formula | C27N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.798 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 5.22 |
| Activity (Ki) in nM | 52.481 |
| 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 | 0.824 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.63 |
| Ilogp | 4.43 |
| Xlogp3 | 5.59 |
| Wlogp | 4.91 |
| Mlogp | 2.93 |
| Silicos-it log p | 5.04 |
| Consensus log p | 4.58 |
| Esol log s | -5.8 |
| Esol solubility (mg/ml) | 0.000721 |
| Esol solubility (mol/l) | 0.00000159 |
| Esol class | Moderately |
| Ali log s | -6.81 |
| Ali solubility (mg/ml) | 0.0000697 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.98 |
| Silicos-it solubility (mg/ml) | 0.0000471 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 5.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.344 |
| Logd | 4.141 |
| Logp | 5.068 |
| F (20%) | 0.003 |
| F (30%) | 0.006 |
| Mdck | 2.80E-05 |
| Ppb | 0.9073 |
| Vdss | 0.764 |
| Fu | 0.0287 |
| Cyp1a2-inh | 0.139 |
| Cyp1a2-sub | 0.729 |
| Cyp2c19-inh | 0.807 |
| Cyp2c19-sub | 0.214 |
| Cl | 2.987 |
| T12 | 0.032 |
| H-ht | 0.609 |
| Dili | 0.268 |
| Roa | 0.076 |
| Fdamdd | 0.473 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.831 |
| Bcf | 1.394 |
| Igc50 | 4.912 |
| Lc50 | 5.919 |
| Lc50dm | 6.44 |
| Nr-ar | 0.185 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.816 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.184 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.044 |
| Sr-are | 0.76 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.894 |
| Sr-mmp | 0.515 |
| Sr-p53 | 0.858 |
| Vol | 474.101 |
| Dense | 0.954 |
| Flex | 0.36 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.578 |
| Synth | 3.783 |
| Fsp3 | 0.63 |
| Mce-18 | 71.182 |
| Natural product-likeness | -0.488 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |