| General Information | |
|---|---|
| ZINC ID | ZINC000036479039 |
| Molecular Weight (Da) | 460 |
| SMILES | CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCOCC3)C2)CC1 |
| Molecular Formula | C24N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.694 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 32 |
| LogP | 2.391 |
| Activity (Ki) in nM | 239.883 |
| 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 | 0.53462791 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.45 |
| Xlogp3 | 2.73 |
| Wlogp | 3.03 |
| Mlogp | 2.84 |
| Silicos-it log p | 2.18 |
| Consensus log p | 2.84 |
| Esol log s | -4.35 |
| Esol solubility (mg/ml) | 0.0204 |
| Esol solubility (mol/l) | 0.0000443 |
| Esol class | Moderately |
| Ali log s | -4.07 |
| Ali solubility (mg/ml) | 0.0392 |
| Ali solubility (mol/l) | 0.0000853 |
| Ali class | Moderately |
| Silicos-it logsw | -4.53 |
| Silicos-it solubility (mg/ml) | 0.0136 |
| Silicos-it solubility (mol/l) | 0.0000295 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.17 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Synthetic accessibility | 4.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.928 |
| Logd | 2.467 |
| Logp | 2.813 |
| F (20%) | 0.132 |
| F (30%) | 0.162 |
| Mdck | - |
| Ppb | 43.41% |
| Vdss | 1.811 |
| Fu | 54.92% |
| Cyp1a2-inh | 0.031 |
| Cyp1a2-sub | 0.131 |
| Cyp2c19-inh | 0.11 |
| Cyp2c19-sub | 0.775 |
| Cl | 5.238 |
| T12 | 0.174 |
| H-ht | 0.979 |
| Dili | 0.638 |
| Roa | 0.836 |
| Fdamdd | 0.921 |
| Skinsen | 0.097 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.369 |
| Bcf | 0.825 |
| Igc50 | 2.316 |
| Lc50 | 3.627 |
| Lc50dm | 3.618 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.098 |
| Nr-aromatase | 0.029 |
| Nr-er | 0.094 |
| Nr-er-lbd | 0.328 |
| Nr-ppar-gamma | 0.083 |
| Sr-are | 0.402 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.06 |
| Sr-p53 | 0.106 |
| Vol | 454.356 |
| Dense | 1.011 |
| Flex | 0.133 |
| 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 | 0.706 |
| Synth | 2.832 |
| Fsp3 | 0.625 |
| Mce-18 | 77.333 |
| Natural product-likeness | -0.961 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |