| General Information | |
|---|---|
| ZINC ID | ZINC000096911093 |
| Molecular Weight (Da) | 395 |
| SMILES | CCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1 |
| Molecular Formula | C24N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.037 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 5.141 |
| Activity (Ki) in nM | 2.884 |
| Polar Surface Area (PSA) | 64.36 |
| 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 | 1.07788515 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.58 |
| Ilogp | 4.45 |
| Xlogp3 | 5.54 |
| Wlogp | 5.22 |
| Mlogp | 3.49 |
| Silicos-it log p | 4.85 |
| Consensus log p | 4.71 |
| Esol log s | -5.53 |
| Esol solubility (mg/ml) | 1.17E-03 |
| Esol solubility (mol/l) | 2.96E-06 |
| Esol class | Moderately |
| Ali log s | -6.65 |
| Ali solubility (mg/ml) | 8.80E-05 |
| Ali solubility (mol/l) | 2.23E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.09 |
| Silicos-it solubility (mg/ml) | 3.20E-05 |
| Silicos-it solubility (mol/l) | 8.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| 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 | 3 |
| Synthetic accessibility | 5.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.466 |
| Logd | 5.043 |
| Logp | 5.807 |
| F (20%) | 0.004 |
| F (30%) | 0.054 |
| Mdck | 2.32E-05 |
| Ppb | 0.9807 |
| Vdss | 0.886 |
| Fu | 0.0111 |
| Cyp1a2-inh | 0.359 |
| Cyp1a2-sub | 0.15 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.069 |
| Cl | 2.443 |
| T12 | 0.016 |
| H-ht | 0.679 |
| Dili | 0.762 |
| Roa | 0.146 |
| Fdamdd | 0.357 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.861 |
| Bcf | 3.219 |
| Igc50 | 4.938 |
| Lc50 | 6.163 |
| Lc50dm | 6.411 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.945 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.468 |
| Nr-er-lbd | 0.002 |
| Nr-ppar-gamma | 0.029 |
| Sr-are | 0.658 |
| Sr-atad5 | 0.217 |
| Sr-hse | 0.786 |
| Sr-mmp | 0.678 |
| Sr-p53 | 0.863 |
| Vol | 413.423 |
| Dense | 0.954 |
| Flex | 24 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.654 |
| Fsp3 | 3.594 |
| Mce-18 | 0.583 |
| Natural product-likeness | 65.684 |
| Alarm nmr | -1.149 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |