| General Information | |
|---|---|
| ZINC ID | ZINC000026385010 |
| Molecular Weight (Da) | 445 |
| SMILES | COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(F)cc1Cl |
| Molecular Formula | C23Cl1F1N2O4 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.146 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 3.823 |
| Activity (Ki) in nM | 134.896 |
| Polar Surface Area (PSA) | 60.77 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.90816068 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.7 |
| Xlogp3 | 3.93 |
| Wlogp | 3.88 |
| Mlogp | 3.32 |
| Silicos-it log p | 4.76 |
| Consensus log p | 3.92 |
| Esol log s | -5.04 |
| Esol solubility (mg/ml) | 0.00409 |
| Esol solubility (mol/l) | 0.0000092 |
| Esol class | Moderately |
| Ali log s | -4.91 |
| Ali solubility (mg/ml) | 0.00553 |
| Ali solubility (mol/l) | 0.0000124 |
| Ali class | Moderately |
| Silicos-it logsw | -6.75 |
| Silicos-it solubility (mg/ml) | 0.0000784 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.22 |
| 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 | 2 |
| Synthetic accessibility | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.801 |
| Logd | 3.058 |
| Logp | 3.724 |
| F (20%) | 0.052 |
| F (30%) | 0.056 |
| Mdck | 3.15E-05 |
| Ppb | 0.9645 |
| Vdss | 0.92 |
| Fu | 0.0511 |
| Cyp1a2-inh | 0.264 |
| Cyp1a2-sub | 0.854 |
| Cyp2c19-inh | 0.854 |
| Cyp2c19-sub | 0.709 |
| Cl | 5.608 |
| T12 | 0.233 |
| H-ht | 0.807 |
| Dili | 0.827 |
| Roa | 0.835 |
| Fdamdd | 0.878 |
| Skinsen | 0.065 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.033 |
| Bcf | 1.882 |
| Igc50 | 3.792 |
| Lc50 | 5.041 |
| Lc50dm | 6.307 |
| Nr-ar | 0.289 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.64 |
| Nr-aromatase | 0.777 |
| Nr-er | 0.369 |
| Nr-er-lbd | 0.108 |
| Nr-ppar-gamma | 0.619 |
| Sr-are | 0.801 |
| Sr-atad5 | 0.031 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.213 |
| Sr-p53 | 0.339 |
| Vol | 426.843 |
| Dense | 1.04 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.613 |
| Synth | 2.406 |
| Fsp3 | 0.304 |
| Mce-18 | 54.4 |
| Natural product-likeness | -1.526 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |