| General Information | |
|---|---|
| ZINC ID | ZINC000009673207 |
| Molecular Weight (Da) | 485 |
| SMILES | CCOc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2c1C |
| Molecular Formula | C26N2O5S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.787 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 4.618 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 97.23 |
| 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 | 1.03635883 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.42 |
| Ilogp | 4.71 |
| Xlogp3 | 5 |
| Wlogp | 5.28 |
| Mlogp | 2.48 |
| Silicos-it log p | 4 |
| Consensus log p | 4.3 |
| Esol log s | -5.79 |
| Esol solubility (mg/ml) | 0.00078 |
| Esol solubility (mol/l) | 0.00000161 |
| Esol class | Moderately |
| Ali log s | -6.78 |
| Ali solubility (mg/ml) | 0.0000801 |
| Ali solubility (mol/l) | 0.00000016 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.93 |
| Silicos-it solubility (mg/ml) | 0.00000569 |
| Silicos-it solubility (mol/l) | 1.17E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.71 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 4.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.285 |
| Logd | 4.662 |
| Logp | 5.205 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 2.72E-05 |
| Ppb | 0.9945 |
| Vdss | 0.828 |
| Fu | 0.0161 |
| Cyp1a2-inh | 0.486 |
| Cyp1a2-sub | 0.821 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.581 |
| Cl | 6.065 |
| T12 | 0.054 |
| H-ht | 0.986 |
| Dili | 0.991 |
| Roa | 0.303 |
| Fdamdd | 0.891 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.022 |
| Bcf | 1.287 |
| Igc50 | 4.659 |
| Lc50 | 5.685 |
| Lc50dm | 4.429 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.714 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.09 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.676 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.042 |
| Sr-mmp | 0.731 |
| Sr-p53 | 0.019 |
| Vol | 487.388 |
| Dense | 0.993 |
| Flex | 0.32 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.523 |
| Synth | 3.128 |
| Fsp3 | 0.423 |
| Mce-18 | 85.027 |
| Natural product-likeness | -1.602 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |