| General Information | |
|---|---|
| ZINC ID | ZINC000028864746 |
| Molecular Weight (Da) | 422 |
| SMILES | CCCCCn1nc(C(=O)NC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c(=O)c2ccccc21 |
| Molecular Formula | C26N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.724 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 5.338 |
| Activity (Ki) in nM | 93.325 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 0.90321707 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.13 |
| Xlogp3 | 6.39 |
| Wlogp | 5.07 |
| Mlogp | 3.82 |
| Silicos-it log p | 5.33 |
| Consensus log p | 4.95 |
| Esol log s | -6.26 |
| Esol solubility (mg/ml) | 2.34E-04 |
| Esol solubility (mol/l) | 5.54E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.53 |
| Ali solubility (mg/ml) | 1.26E-05 |
| Ali solubility (mol/l) | 2.98E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.6 |
| Silicos-it solubility (mg/ml) | 1.06E-05 |
| Silicos-it solubility (mol/l) | 2.52E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.33 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 5.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.551 |
| Logd | 4.062 |
| Logp | 5.138 |
| F (20%) | 0.004 |
| F (30%) | 0.021 |
| Mdck | 2.43E-05 |
| Ppb | 0.9239 |
| Vdss | 0.955 |
| Fu | 0.0633 |
| Cyp1a2-inh | 0.049 |
| Cyp1a2-sub | 0.472 |
| Cyp2c19-inh | 0.47 |
| Cyp2c19-sub | 0.855 |
| Cl | 1.741 |
| T12 | 0.021 |
| H-ht | 0.831 |
| Dili | 0.729 |
| Roa | 0.113 |
| Fdamdd | 0.941 |
| Skinsen | 0.826 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.631 |
| Bcf | 0.979 |
| Igc50 | 4.099 |
| Lc50 | 3.679 |
| Lc50dm | 5.546 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.699 |
| Nr-aromatase | 0.31 |
| Nr-er | 0.083 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.595 |
| Sr-atad5 | 0.388 |
| Sr-hse | 0.525 |
| Sr-mmp | 0.74 |
| Sr-p53 | 0.739 |
| Vol | 450.222 |
| Dense | 0.936 |
| Flex | 25 |
| Nstereo | 0.28 |
| Nongenotoxic carcinogenicity | 4 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.663 |
| Fsp3 | 4.969 |
| Mce-18 | 0.654 |
| Natural product-likeness | 107.419 |
| Alarm nmr | -0.948 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |