| General Information | |
|---|---|
| ZINC ID | ZINC000072178574 |
| Molecular Weight (Da) | 426 |
| SMILES | CCCCCc1cc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c2c(O)c1OC |
| Molecular Formula | C24F1N2O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.04 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 5.059 |
| Activity (Ki) in nM | 0.036 |
| Polar Surface Area (PSA) | 91.42 |
| 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 | 0.95514476 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.21 |
| Xlogp3 | 5.47 |
| Wlogp | 4.51 |
| Mlogp | 3.28 |
| Silicos-it log p | 6.1 |
| Consensus log p | 4.71 |
| Esol log s | -5.65 |
| Esol solubility (mg/ml) | 9.50E-04 |
| Esol solubility (mol/l) | 2.23E-06 |
| Esol class | Moderately |
| Ali log s | -7.15 |
| Ali solubility (mg/ml) | 3.04E-05 |
| Ali solubility (mol/l) | 7.12E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.67 |
| Silicos-it solubility (mg/ml) | 9.10E-07 |
| Silicos-it solubility (mol/l) | 2.13E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.02 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.034 |
| Logd | 3.739 |
| Logp | 4.816 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | 1.74E-05 |
| Ppb | 1.0005 |
| Vdss | 0.323 |
| Fu | 0.0063 |
| Cyp1a2-inh | 0.857 |
| Cyp1a2-sub | 0.684 |
| Cyp2c19-inh | 0.944 |
| Cyp2c19-sub | 0.08 |
| Cl | 4.753 |
| T12 | 0.233 |
| H-ht | 0.587 |
| Dili | 0.81 |
| Roa | 0.195 |
| Fdamdd | 0.881 |
| Skinsen | 0.469 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.442 |
| Bcf | 0.96 |
| Igc50 | 4.344 |
| Lc50 | 5.266 |
| Lc50dm | 6.33 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.831 |
| Nr-aromatase | 0.861 |
| Nr-er | 0.181 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.779 |
| Sr-are | 0.657 |
| Sr-atad5 | 0.123 |
| Sr-hse | 0.314 |
| Sr-mmp | 0.563 |
| Sr-p53 | 0.879 |
| Vol | 437.485 |
| Dense | 0.974 |
| Flex | 19 |
| Nstereo | 0.526 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.45 |
| Fsp3 | 2.469 |
| Mce-18 | 0.333 |
| Natural product-likeness | 19 |
| Alarm nmr | -0.472 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |