| General Information | |
|---|---|
| ZINC ID | ZINC000072182385 |
| Molecular Weight (Da) | 370 |
| SMILES | COc1ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c2c1OC |
| Molecular Formula | C20F1N2O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.364 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 2.999 |
| Activity (Ki) in nM | 5.012 |
| 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 | 0.73971325 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.53 |
| Xlogp3 | 3.37 |
| Wlogp | 3.08 |
| Mlogp | 2.42 |
| Silicos-it log p | 4.51 |
| Consensus log p | 3.38 |
| Esol log s | -4.24 |
| Esol solubility (mg/ml) | 2.15E-02 |
| Esol solubility (mol/l) | 5.81E-05 |
| Esol class | Moderately |
| Ali log s | -4.74 |
| Ali solubility (mg/ml) | 6.79E-03 |
| Ali solubility (mol/l) | 1.83E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.42 |
| Silicos-it solubility (mg/ml) | 1.42E-05 |
| Silicos-it solubility (mol/l) | 3.85E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.17 |
| 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 | 2.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.313 |
| Logd | 2.765 |
| Logp | 2.605 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | 1.04E-05 |
| Ppb | 0.9537 |
| Vdss | 0.801 |
| Fu | 0.0189 |
| Cyp1a2-inh | 0.911 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.187 |
| Cl | 6.155 |
| T12 | 0.364 |
| H-ht | 0.778 |
| Dili | 0.916 |
| Roa | 0.342 |
| Fdamdd | 0.854 |
| Skinsen | 0.088 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.367 |
| Bcf | 0.86 |
| Igc50 | 3.038 |
| Lc50 | 4.39 |
| Lc50dm | 6.298 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.79 |
| Nr-aromatase | 0.338 |
| Nr-er | 0.159 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.551 |
| Sr-atad5 | 0.148 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.287 |
| Sr-p53 | 0.245 |
| Vol | 368.301 |
| Dense | 1.005 |
| Flex | 19 |
| Nstereo | 0.368 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.699 |
| Fsp3 | 2.111 |
| Mce-18 | 0.2 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.915 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |