| General Information | |
|---|---|
| ZINC ID | ZINC000082152414 |
| Molecular Weight (Da) | 522 |
| SMILES | CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)c3ccccc3)CCN(C3CCOCC3)C2)CC1 |
| Molecular Formula | C29N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 143.472 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 37 |
| LogP | 3.968 |
| Activity (Ki) in nM | 30.903 |
| Polar Surface Area (PSA) | 80.23 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.839 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.39 |
| Xlogp3 | 4.28 |
| Wlogp | 4.45 |
| Mlogp | 3.89 |
| Silicos-it log p | 3.19 |
| Consensus log p | 4.04 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 0.000948 |
| Esol solubility (mol/l) | 0.00000182 |
| Esol class | Moderately |
| Ali log s | -5.68 |
| Ali solubility (mg/ml) | 0.0011 |
| Ali solubility (mol/l) | 0.0000021 |
| Ali class | Moderately |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 0.000134 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.44 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 4.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.21 |
| Logd | 3.547 |
| Logp | 4.283 |
| F (20%) | 0.033 |
| F (30%) | 0.038 |
| Mdck | - |
| Ppb | 72.52% |
| Vdss | 1.16 |
| Fu | 17.94% |
| Cyp1a2-inh | 0.042 |
| Cyp1a2-sub | 0.12 |
| Cyp2c19-inh | 0.441 |
| Cyp2c19-sub | 0.665 |
| Cl | 4.247 |
| T12 | 0.087 |
| H-ht | 0.982 |
| Dili | 0.91 |
| Roa | 0.756 |
| Fdamdd | 0.931 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.157 |
| Bcf | 0.989 |
| Igc50 | 3.287 |
| Lc50 | 3.993 |
| Lc50dm | 3.713 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.024 |
| Nr-ahr | 0.14 |
| Nr-aromatase | 0.129 |
| Nr-er | 0.227 |
| Nr-er-lbd | 0.332 |
| Nr-ppar-gamma | 0.044 |
| Sr-are | 0.668 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.326 |
| Sr-p53 | 0.017 |
| Vol | 524.37 |
| Dense | 0.994 |
| Flex | 0.139 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.512 |
| Synth | 2.752 |
| Fsp3 | 0.483 |
| Mce-18 | 85.953 |
| Natural product-likeness | -1.061 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |