| General Information | |
|---|---|
| ZINC ID | ZINC000095578941 |
| Molecular Weight (Da) | 342 |
| SMILES | CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1c[nH]c2cc(F)ccc2c1=O |
| Molecular Formula | C20F1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.411 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 3.505 |
| Activity (Ki) in nM | 954.993 |
| Polar Surface Area (PSA) | 61.96 |
| 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 | 0.86228984 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.52 |
| Xlogp3 | 4.11 |
| Wlogp | 4.03 |
| Mlogp | 2.94 |
| Silicos-it log p | 4.65 |
| Consensus log p | 3.65 |
| Esol log s | -4.65 |
| Esol solubility (mg/ml) | 7.66E-03 |
| Esol solubility (mol/l) | 2.24E-05 |
| Esol class | Moderately |
| Ali log s | -5.12 |
| Ali solubility (mg/ml) | 2.61E-03 |
| Ali solubility (mol/l) | 7.63E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.47 |
| Silicos-it solubility (mg/ml) | 1.16E-04 |
| Silicos-it solubility (mol/l) | 3.39E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.47 |
| 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 | 1 |
| Synthetic accessibility | 4.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.834 |
| Logd | 3.402 |
| Logp | 4.339 |
| F (20%) | 0.002 |
| F (30%) | 0.009 |
| Mdck | 1.50E-05 |
| Ppb | 0.8867 |
| Vdss | 0.58 |
| Fu | 0.1041 |
| Cyp1a2-inh | 0.49 |
| Cyp1a2-sub | 0.529 |
| Cyp2c19-inh | 0.866 |
| Cyp2c19-sub | 0.33 |
| Cl | 2.793 |
| T12 | 0.094 |
| H-ht | 0.515 |
| Dili | 0.318 |
| Roa | 0.843 |
| Fdamdd | 0.979 |
| Skinsen | 0.718 |
| Ec | 0.006 |
| Ei | 0.038 |
| Respiratory | 0.842 |
| Bcf | 1.019 |
| Igc50 | 4.456 |
| Lc50 | 5.245 |
| Lc50dm | 6.745 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.618 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.112 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.793 |
| Sr-are | 0.542 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.734 |
| Sr-mmp | 0.78 |
| Sr-p53 | 0.778 |
| Vol | 350.073 |
| Dense | 0.977 |
| 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 | 0.876 |
| Fsp3 | 4.24 |
| Mce-18 | 0.5 |
| Natural product-likeness | 90.133 |
| Alarm nmr | 0.188 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |