| General Information | |
|---|---|
| ZINC ID | ZINC000028864446 |
| Molecular Weight (Da) | 497 |
| SMILES | CCCCCn1c(-c2ccccc2)c(C(=O)NC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c(=O)c2ccccc21 |
| Molecular Formula | C33N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.586 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 7.612 |
| Activity (Ki) in nM | 120.226 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.02821183 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.84 |
| Xlogp3 | 8.08 |
| Wlogp | 7.34 |
| Mlogp | 4.97 |
| Silicos-it log p | 7.51 |
| Consensus log p | 6.55 |
| Esol log s | -7.8 |
| Esol solubility (mg/ml) | 7.84E-06 |
| Esol solubility (mol/l) | 1.58E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.01 |
| Ali solubility (mg/ml) | 4.87E-07 |
| Ali solubility (mol/l) | 9.80E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.41 |
| Silicos-it solubility (mg/ml) | 1.93E-08 |
| Silicos-it solubility (mol/l) | 3.89E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.59 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 4 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 6.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.572 |
| Logd | 4.616 |
| Logp | 6.942 |
| F (20%) | 0.038 |
| F (30%) | 0.283 |
| Mdck | 1.52E-05 |
| Ppb | 0.9812 |
| Vdss | 1.069 |
| Fu | 0.0061 |
| Cyp1a2-inh | 0.071 |
| Cyp1a2-sub | 0.183 |
| Cyp2c19-inh | 0.769 |
| Cyp2c19-sub | 0.717 |
| Cl | 1.639 |
| T12 | 0.011 |
| H-ht | 0.963 |
| Dili | 0.828 |
| Roa | 0.145 |
| Fdamdd | 0.951 |
| Skinsen | 0.817 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.614 |
| Bcf | 1.455 |
| Igc50 | 5.069 |
| Lc50 | 5.218 |
| Lc50dm | 5.959 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.927 |
| Nr-aromatase | 0.815 |
| Nr-er | 0.199 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.695 |
| Sr-atad5 | 0.457 |
| Sr-hse | 0.887 |
| Sr-mmp | 0.904 |
| Sr-p53 | 0.919 |
| Vol | 543.831 |
| Dense | 0.913 |
| Flex | 31 |
| Nstereo | 0.258 |
| Nongenotoxic carcinogenicity | 4 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.348 |
| Fsp3 | 4.949 |
| Mce-18 | 0.515 |
| Natural product-likeness | 122.4 |
| Alarm nmr | -0.458 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |