| General Information | |
|---|---|
| ZINC ID | ZINC000066260143 |
| Molecular Weight (Da) | 356 |
| SMILES | CCCCCn1cc(NC(=O)OC(C)(C)C)c(=O)cc1-c1ccccc1 |
| Molecular Formula | C21N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.755 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 26 |
| LogP | 5.679 |
| Activity (Ki) in nM | 162.181 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0.89435386 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.26 |
| Xlogp3 | 4.48 |
| Wlogp | 4.86 |
| Mlogp | 2.46 |
| Silicos-it log p | 4.08 |
| Consensus log p | 4.03 |
| Esol log s | -4.62 |
| Esol solubility (mg/ml) | 8.55E-03 |
| Esol solubility (mol/l) | 2.40E-05 |
| Esol class | Moderately |
| Ali log s | -5.47 |
| Ali solubility (mg/ml) | 1.22E-03 |
| Ali solubility (mol/l) | 3.41E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.54 |
| Silicos-it solubility (mg/ml) | 1.04E-04 |
| Silicos-it solubility (mol/l) | 2.90E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| 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 | 3 |
| Synthetic accessibility | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.539 |
| Logd | 3.911 |
| Logp | 4.624 |
| F (20%) | 0.003 |
| F (30%) | 0.353 |
| Mdck | 2.38E-05 |
| Ppb | 0.9438 |
| Vdss | 0.835 |
| Fu | 0.0681 |
| Cyp1a2-inh | 0.526 |
| Cyp1a2-sub | 0.836 |
| Cyp2c19-inh | 0.804 |
| Cyp2c19-sub | 0.161 |
| Cl | 7.302 |
| T12 | 0.414 |
| H-ht | 0.196 |
| Dili | 0.941 |
| Roa | 0.128 |
| Fdamdd | 0.126 |
| Skinsen | 0.217 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.077 |
| Bcf | 1.105 |
| Igc50 | 4.625 |
| Lc50 | 5.377 |
| Lc50dm | 4.561 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.915 |
| Nr-aromatase | 0.885 |
| Nr-er | 0.747 |
| Nr-er-lbd | 0.542 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.471 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.428 |
| Sr-mmp | 0.823 |
| Sr-p53 | 0.4 |
| Vol | 384.568 |
| Dense | 0.926 |
| Flex | 14 |
| Nstereo | 0.643 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.737 |
| Fsp3 | 2.378 |
| Mce-18 | 0.429 |
| Natural product-likeness | 15 |
| Alarm nmr | -0.715 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |