| General Information | |
|---|---|
| ZINC ID | ZINC000095574132 |
| Molecular Weight (Da) | 400 |
| SMILES | COCCn1cc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21 |
| Molecular Formula | C23F1N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.941 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.868 |
| Activity (Ki) in nM | 5.495 |
| 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 | 0.8042559 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.39 |
| Xlogp3 | 4.1 |
| Wlogp | 4.15 |
| Mlogp | 2.76 |
| Silicos-it log p | 4.46 |
| Consensus log p | 3.77 |
| Esol log s | -4.77 |
| Esol solubility (mg/ml) | 0.00688 |
| Esol solubility (mol/l) | 0.0000172 |
| Esol class | Moderately |
| Ali log s | -5.07 |
| Ali solubility (mg/ml) | 0.00339 |
| Ali solubility (mol/l) | 0.00000846 |
| Ali class | Moderately |
| Silicos-it logsw | -6.54 |
| Silicos-it solubility (mg/ml) | 0.000116 |
| Silicos-it solubility (mol/l) | 0.00000029 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.83 |
| 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 | 4.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.449 |
| Logd | 3.411 |
| Logp | 4.395 |
| F (20%) | 0.012 |
| F (30%) | 0.034 |
| Mdck | 1.93E-05 |
| Ppb | 0.6132 |
| Vdss | 1.071 |
| Fu | 0.3078 |
| Cyp1a2-inh | 0.228 |
| Cyp1a2-sub | 0.794 |
| Cyp2c19-inh | 0.723 |
| Cyp2c19-sub | 0.514 |
| Cl | 2.858 |
| T12 | 0.034 |
| H-ht | 0.481 |
| Dili | 0.353 |
| Roa | 0.243 |
| Fdamdd | 0.959 |
| Skinsen | 0.382 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.67 |
| Bcf | 1.362 |
| Igc50 | 4.178 |
| Lc50 | 5.057 |
| Lc50dm | 6.843 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.041 |
| Nr-aromatase | 0.898 |
| Nr-er | 0.16 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.459 |
| Sr-are | 0.519 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.189 |
| Sr-mmp | 0.577 |
| Sr-p53 | 0.742 |
| Vol | 410.751 |
| Dense | 0.974 |
| Flex | 0.286 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.832 |
| Synth | 4.305 |
| Fsp3 | 0.565 |
| Mce-18 | 91.5 |
| Natural product-likeness | -0.357 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |