| General Information | |
|---|---|
| ZINC ID | ZINC000095595476 |
| Molecular Weight (Da) | 496 |
| SMILES | COc1ccc(NC(=O)c2ccc(C[S@@](C)=O)c3ccccc23)c(C(=O)NCC2CCOCC2)n1 |
| Molecular Formula | C26N3O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.894 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 2.391 |
| Activity (Ki) in nM | 12.8825 |
| Polar Surface Area (PSA) | 125.83 |
| 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 | 0.835 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.08 |
| Xlogp3 | 3.06 |
| Wlogp | 4.05 |
| Mlogp | 1.66 |
| Silicos-it log p | 3.42 |
| Consensus log p | 3.06 |
| Esol log s | -4.52 |
| Esol solubility (mg/ml) | 0.015 |
| Esol solubility (mol/l) | 0.0000303 |
| Esol class | Moderately |
| Ali log s | -5.37 |
| Ali solubility (mg/ml) | 0.00212 |
| Ali solubility (mol/l) | 0.00000428 |
| Ali class | Moderately |
| Silicos-it logsw | -8.29 |
| Silicos-it solubility (mg/ml) | 0.00000257 |
| Silicos-it solubility (mol/l) | 5.19E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.15 |
| 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 | 2 |
| Synthetic accessibility | 4.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.63 |
| Logd | 2.83 |
| Logp | 3.744 |
| F (20%) | 0.023 |
| F (30%) | 0.017 |
| Mdck | - |
| Ppb | 96.47% |
| Vdss | 0.652 |
| Fu | 1.92% |
| Cyp1a2-inh | 0.344 |
| Cyp1a2-sub | 0.372 |
| Cyp2c19-inh | 0.484 |
| Cyp2c19-sub | 0.655 |
| Cl | 6.336 |
| T12 | 0.146 |
| H-ht | 0.969 |
| Dili | 0.903 |
| Roa | 0.505 |
| Fdamdd | 0.905 |
| Skinsen | 0.141 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.077 |
| Bcf | 1.521 |
| Igc50 | 3.585 |
| Lc50 | 4.385 |
| Lc50dm | 5.574 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.955 |
| Nr-aromatase | 0.004 |
| Nr-er | 0.141 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.937 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.043 |
| Sr-mmp | 0.546 |
| Sr-p53 | 0.042 |
| Vol | 493.112 |
| Dense | 1.004 |
| Flex | 0.4 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.463 |
| Synth | 3.409 |
| Fsp3 | 0.346 |
| Mce-18 | 75.571 |
| Natural product-likeness | -1.006 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |