| General Information | |
|---|---|
| ZINC ID | ZINC000072182387 |
| Molecular Weight (Da) | 370 |
| SMILES | COc1ccc2cc(C(=O)NC[C@@H](F)c3ccccc3)c(=O)[nH]c2c1OC |
| Molecular Formula | C20F1N2O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.663 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 2.901 |
| Activity (Ki) in nM | 21.878 |
| Polar Surface Area (PSA) | 80.42 |
| 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 | 0.6815077 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.2 |
| Ilogp | 2.25 |
| Xlogp3 | 3.19 |
| Wlogp | 3.08 |
| Mlogp | 2.15 |
| Silicos-it log p | 4.21 |
| Consensus log p | 2.98 |
| Esol log s | -4.12 |
| Esol solubility (mg/ml) | 2.79E-02 |
| Esol solubility (mol/l) | 7.54E-05 |
| Esol class | Moderately |
| Ali log s | -4.55 |
| Ali solubility (mg/ml) | 1.04E-02 |
| Ali solubility (mol/l) | 2.82E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.06 |
| Silicos-it solubility (mg/ml) | 3.23E-05 |
| Silicos-it solubility (mol/l) | 8.73E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.29 |
| 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 | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.452 |
| Logd | 2.79 |
| Logp | 2.579 |
| F (20%) | 0.003 |
| F (30%) | 0.012 |
| Mdck | 1.52E-05 |
| Ppb | 0.8382 |
| Vdss | 0.868 |
| Fu | 0.1025 |
| Cyp1a2-inh | 0.582 |
| Cyp1a2-sub | 0.775 |
| Cyp2c19-inh | 0.917 |
| Cyp2c19-sub | 0.489 |
| Cl | 5.539 |
| T12 | 0.544 |
| H-ht | 0.816 |
| Dili | 0.96 |
| Roa | 0.046 |
| Fdamdd | 0.884 |
| Skinsen | 0.104 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.919 |
| Bcf | 0.711 |
| Igc50 | 3.136 |
| Lc50 | 5.09 |
| Lc50dm | 5.906 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.656 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.072 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.324 |
| Sr-atad5 | 0.055 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.191 |
| Sr-p53 | 0.012 |
| Vol | 368.301 |
| Dense | 1.005 |
| Flex | 19 |
| Nstereo | 0.368 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.699 |
| Fsp3 | 2.787 |
| Mce-18 | 0.2 |
| Natural product-likeness | 36 |
| Alarm nmr | -0.733 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |