| General Information | |
|---|---|
| ZINC ID | ZINC000095580478 |
| Molecular Weight (Da) | 356 |
| SMILES | Cn1cc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21 |
| Molecular Formula | C21F1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.897 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 3.999 |
| Activity (Ki) in nM | 93.325 |
| 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 | 0.86500334 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.52 |
| Ilogp | 2.95 |
| Xlogp3 | 4.25 |
| Wlogp | 4.04 |
| Mlogp | 3.16 |
| Silicos-it log p | 4.12 |
| Consensus log p | 3.71 |
| Esol log s | -4.81 |
| Esol solubility (mg/ml) | 5.47E-03 |
| Esol solubility (mol/l) | 1.53E-05 |
| Esol class | Moderately |
| Ali log s | -5.03 |
| Ali solubility (mg/ml) | 3.29E-03 |
| Ali solubility (mol/l) | 9.24E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.02 |
| Silicos-it solubility (mg/ml) | 3.39E-04 |
| Silicos-it solubility (mol/l) | 9.51E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.46 |
| 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 | 4.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.681 |
| Logd | 3.623 |
| Logp | 4.594 |
| F (20%) | 0.005 |
| F (30%) | 0.4 |
| Mdck | 1.92E-05 |
| Ppb | 0.7087 |
| Vdss | 1.388 |
| Fu | 0.1987 |
| Cyp1a2-inh | 0.416 |
| Cyp1a2-sub | 0.739 |
| Cyp2c19-inh | 0.784 |
| Cyp2c19-sub | 0.551 |
| Cl | 2.69 |
| T12 | 0.043 |
| H-ht | 0.423 |
| Dili | 0.223 |
| Roa | 0.647 |
| Fdamdd | 0.967 |
| Skinsen | 0.362 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.886 |
| Bcf | 1.348 |
| Igc50 | 4.459 |
| Lc50 | 5.054 |
| Lc50dm | 6.805 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.039 |
| Nr-aromatase | 0.724 |
| Nr-er | 0.185 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.758 |
| Sr-are | 0.464 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.062 |
| Sr-mmp | 0.695 |
| Sr-p53 | 0.633 |
| Vol | 367.369 |
| Dense | 0.97 |
| Flex | 21 |
| Nstereo | 0.143 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.893 |
| Fsp3 | 4.26 |
| Mce-18 | 0.524 |
| Natural product-likeness | 92.812 |
| Alarm nmr | -0.04 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |