| General Information | |
|---|---|
| ZINC ID | ZINC000072181498 |
| Molecular Weight (Da) | 398 |
| SMILES | CCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12 |
| Molecular Formula | C22F1N2O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.636 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 3.871 |
| Activity (Ki) in nM | 0.021 |
| 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 | 0.8532179 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.96 |
| Xlogp3 | 4.26 |
| Wlogp | 3.86 |
| Mlogp | 2.86 |
| Silicos-it log p | 5.31 |
| Consensus log p | 4.05 |
| Esol log s | -4.81 |
| Esol solubility (mg/ml) | 6.19E-03 |
| Esol solubility (mol/l) | 1.55E-05 |
| Esol class | Moderately |
| Ali log s | -5.66 |
| Ali solubility (mg/ml) | 8.70E-04 |
| Ali solubility (mol/l) | 2.18E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.2 |
| Silicos-it solubility (mg/ml) | 2.50E-06 |
| Silicos-it solubility (mol/l) | 6.28E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.71 |
| 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 | 3 |
| Synthetic accessibility | 2.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.704 |
| Logd | 3.41 |
| Logp | 3.441 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.35E-05 |
| Ppb | 0.9866 |
| Vdss | 0.595 |
| Fu | 0.009 |
| Cyp1a2-inh | 0.828 |
| Cyp1a2-sub | 0.837 |
| Cyp2c19-inh | 0.932 |
| Cyp2c19-sub | 0.115 |
| Cl | 6.109 |
| T12 | 0.215 |
| H-ht | 0.692 |
| Dili | 0.928 |
| Roa | 0.097 |
| Fdamdd | 0.848 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.114 |
| Bcf | 0.983 |
| Igc50 | 3.498 |
| Lc50 | 4.899 |
| Lc50dm | 6.309 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.794 |
| Nr-aromatase | 0.797 |
| Nr-er | 0.184 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.076 |
| Sr-are | 0.626 |
| Sr-atad5 | 0.208 |
| Sr-hse | 0.052 |
| Sr-mmp | 0.427 |
| Sr-p53 | 0.559 |
| Vol | 402.893 |
| Dense | 0.988 |
| Flex | 19 |
| Nstereo | 0.474 |
| 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 | 0.609 |
| Fsp3 | 2.212 |
| Mce-18 | 0.273 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.989 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |