| General Information | |
|---|---|
| ZINC ID | ZINC000299859470 |
| Molecular Weight (Da) | 334 |
| SMILES | COc1cccc2c(=O)c(C(=O)NC(C)(C)C)cn(CCCF)c12 |
| Molecular Formula | C18F1N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.514 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 24 |
| LogP | 2.703 |
| Activity (Ki) in nM | 758.578 |
| 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 | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.65082252 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.44 |
| Ilogp | 2.52 |
| Xlogp3 | 3.39 |
| Wlogp | 3.32 |
| Mlogp | 1.65 |
| Silicos-it log p | 3.52 |
| Consensus log p | 2.88 |
| Esol log s | -3.9 |
| Esol solubility (mg/ml) | 4.26E-02 |
| Esol solubility (mol/l) | 1.27E-04 |
| Esol class | Soluble |
| Ali log s | -4.34 |
| Ali solubility (mg/ml) | 1.54E-02 |
| Ali solubility (mol/l) | 4.61E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.58 |
| Silicos-it solubility (mg/ml) | 8.69E-04 |
| Silicos-it solubility (mol/l) | 2.60E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.93 |
| 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 | 0 |
| Synthetic accessibility | 2.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.231 |
| Logd | 2.55 |
| Logp | 2.715 |
| F (20%) | 0.016 |
| F (30%) | 0.154 |
| Mdck | 2.72E-05 |
| Ppb | 0.8401 |
| Vdss | 1.201 |
| Fu | 0.1421 |
| Cyp1a2-inh | 0.562 |
| Cyp1a2-sub | 0.948 |
| Cyp2c19-inh | 0.736 |
| Cyp2c19-sub | 0.856 |
| Cl | 2.747 |
| T12 | 0.227 |
| H-ht | 0.673 |
| Dili | 0.771 |
| Roa | 0.89 |
| Fdamdd | 0.883 |
| Skinsen | 0.203 |
| Ec | 0.003 |
| Ei | 0.044 |
| Respiratory | 0.958 |
| Bcf | 0.983 |
| Igc50 | 3.365 |
| Lc50 | 4.497 |
| Lc50dm | 4.998 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.794 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.16 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.408 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.085 |
| Sr-mmp | 0.28 |
| Sr-p53 | 0.007 |
| Vol | 341.384 |
| Dense | 0.979 |
| Flex | 13 |
| Nstereo | 0.538 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.914 |
| Fsp3 | 2.475 |
| Mce-18 | 0.444 |
| Natural product-likeness | 16 |
| Alarm nmr | -1.021 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |