| General Information | |
|---|---|
| ZINC ID | ZINC000095552928 |
| Molecular Weight (Da) | 407 |
| SMILES | CC(C)[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 |
| Molecular Formula | C25N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.306 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 4.491 |
| Activity (Ki) in nM | 1.23 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.88575971 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.93 |
| Xlogp3 | 5 |
| Wlogp | 4.29 |
| Mlogp | 3.07 |
| Silicos-it log p | 4 |
| Consensus log p | 4.06 |
| Esol log s | -5.49 |
| Esol solubility (mg/ml) | 0.00131 |
| Esol solubility (mol/l) | 0.00000321 |
| Esol class | Moderately |
| Ali log s | -6.01 |
| Ali solubility (mg/ml) | 0.0004 |
| Ali solubility (mol/l) | 0.00000098 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.65 |
| Silicos-it solubility (mg/ml) | 0.000912 |
| Silicos-it solubility (mol/l) | 0.00000224 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| 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 | 2 |
| Synthetic accessibility | 5.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.669 |
| Logd | 4.201 |
| Logp | 4.931 |
| F (20%) | 0.001 |
| F (30%) | 0.005 |
| Mdck | 3.70E-05 |
| Ppb | 0.8968 |
| Vdss | 0.907 |
| Fu | 0.0267 |
| Cyp1a2-inh | 0.15 |
| Cyp1a2-sub | 0.201 |
| Cyp2c19-inh | 0.86 |
| Cyp2c19-sub | 0.158 |
| Cl | 2.45 |
| T12 | 0.019 |
| H-ht | 0.92 |
| Dili | 0.547 |
| Roa | 0.05 |
| Fdamdd | 0.768 |
| Skinsen | 0.108 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.727 |
| Bcf | 2.705 |
| Igc50 | 4.709 |
| Lc50 | 5.614 |
| Lc50dm | 6.167 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.658 |
| Nr-aromatase | 0.017 |
| Nr-er | 0.244 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.712 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.856 |
| Sr-mmp | 0.54 |
| Sr-p53 | 0.716 |
| Vol | 422.163 |
| Dense | 0.962 |
| Flex | 0.138 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.827 |
| Synth | 4.444 |
| Fsp3 | 0.6 |
| Mce-18 | 118.8 |
| Natural product-likeness | -0.331 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |