| General Information | |
|---|---|
| ZINC ID | ZINC000036479038 |
| Molecular Weight (Da) | 444 |
| SMILES | CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCCC3)C2)CC1 |
| Molecular Formula | C24N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.631 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 3.952 |
| Activity (Ki) in nM | 36.3078 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0.653 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.68 |
| Xlogp3 | 3.59 |
| Wlogp | 3.79 |
| Mlogp | 3.64 |
| Silicos-it log p | 2.58 |
| Consensus log p | 3.46 |
| Esol log s | -4.8 |
| Esol solubility (mg/ml) | 0.00698 |
| Esol solubility (mol/l) | 0.0000157 |
| Esol class | Moderately |
| Ali log s | -4.77 |
| Ali solubility (mg/ml) | 0.00758 |
| Ali solubility (mol/l) | 0.0000171 |
| Ali class | Moderately |
| Silicos-it logsw | -4.81 |
| Silicos-it solubility (mg/ml) | 0.00693 |
| Silicos-it solubility (mol/l) | 0.0000156 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.46 |
| 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 | 2 |
| Synthetic accessibility | 4.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.422 |
| Logd | 3.41 |
| Logp | 3.896 |
| F (20%) | 0.019 |
| F (30%) | 0.016 |
| Mdck | - |
| Ppb | 53.75% |
| Vdss | 1.96 |
| Fu | 38.03% |
| Cyp1a2-inh | 0.079 |
| Cyp1a2-sub | 0.74 |
| Cyp2c19-inh | 0.309 |
| Cyp2c19-sub | 0.715 |
| Cl | 4.625 |
| T12 | 0.102 |
| H-ht | 0.982 |
| Dili | 0.782 |
| Roa | 0.736 |
| Fdamdd | 0.915 |
| Skinsen | 0.102 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.631 |
| Bcf | 1.122 |
| Igc50 | 3.638 |
| Lc50 | 4.872 |
| Lc50dm | 3.776 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.103 |
| Nr-aromatase | 0.029 |
| Nr-er | 0.079 |
| Nr-er-lbd | 0.241 |
| Nr-ppar-gamma | 0.083 |
| Sr-are | 0.378 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.041 |
| Sr-mmp | 0.083 |
| Sr-p53 | 0.105 |
| Vol | 445.566 |
| Dense | 0.995 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.727 |
| Synth | 2.716 |
| Fsp3 | 0.625 |
| Mce-18 | 77.333 |
| Natural product-likeness | -0.92 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |