| General Information | |
|---|---|
| ZINC ID | ZINC000095554637 |
| Molecular Weight (Da) | 410 |
| SMILES | CC[C@H]1COc2c(F)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 |
| Molecular Formula | C24F1N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.05 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 4.377 |
| Activity (Ki) in nM | 7.413 |
| 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 | 0.67300111 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.92 |
| Xlogp3 | 4.66 |
| Wlogp | 4.6 |
| Mlogp | 3.24 |
| Silicos-it log p | 4.2 |
| Consensus log p | 4.12 |
| Esol log s | -5.3 |
| Esol solubility (mg/ml) | 0.00204 |
| Esol solubility (mol/l) | 0.00000497 |
| Esol class | Moderately |
| Ali log s | -5.65 |
| Ali solubility (mg/ml) | 0.000911 |
| Ali solubility (mol/l) | 0.00000222 |
| Ali class | Moderately |
| Silicos-it logsw | -5.89 |
| Silicos-it solubility (mg/ml) | 0.000524 |
| Silicos-it solubility (mol/l) | 0.00000128 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.5 |
| 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 | 5.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.186 |
| Logd | 3.634 |
| Logp | 4.696 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 3.99E-05 |
| Ppb | 0.892 |
| Vdss | 0.886 |
| Fu | 0.0287 |
| Cyp1a2-inh | 0.292 |
| Cyp1a2-sub | 0.206 |
| Cyp2c19-inh | 0.82 |
| Cyp2c19-sub | 0.108 |
| Cl | 1.716 |
| T12 | 0.012 |
| H-ht | 0.931 |
| Dili | 0.155 |
| Roa | 0.041 |
| Fdamdd | 0.807 |
| Skinsen | 0.137 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.654 |
| Bcf | 2.816 |
| Igc50 | 4.389 |
| Lc50 | 5.446 |
| Lc50dm | 6.473 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.796 |
| Nr-aromatase | 0.013 |
| Nr-er | 0.269 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.046 |
| Sr-are | 0.719 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.792 |
| Sr-mmp | 0.471 |
| Sr-p53 | 0.806 |
| Vol | 410.934 |
| Dense | 0.998 |
| Flex | 0.138 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.826 |
| Synth | 4.47 |
| Fsp3 | 0.583 |
| Mce-18 | 119.842 |
| Natural product-likeness | -0.598 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |