| General Information | |
|---|---|
| ZINC ID | ZINC000028955208 |
| Molecular Weight (Da) | 430 |
| SMILES | CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CN(C3CCCC3)C2)CC1 |
| Molecular Formula | C23N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.765 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 3.704 |
| Activity (Ki) in nM | 0.603 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.65854573 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.33 |
| Xlogp3 | 3.13 |
| Wlogp | 3.59 |
| Mlogp | 3.43 |
| Silicos-it log p | 2.35 |
| Consensus log p | 3.17 |
| Esol log s | -4.43 |
| Esol solubility (mg/ml) | 0.0158 |
| Esol solubility (mol/l) | 0.0000369 |
| Esol class | Moderately |
| Ali log s | -4.29 |
| Ali solubility (mg/ml) | 0.022 |
| Ali solubility (mol/l) | 0.0000513 |
| Ali class | Moderately |
| Silicos-it logsw | -4.54 |
| Silicos-it solubility (mg/ml) | 0.0124 |
| Silicos-it solubility (mol/l) | 0.0000288 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.7 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 4.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.083 |
| Logd | 3.364 |
| Logp | 3.617 |
| F (20%) | 0.008 |
| F (30%) | 0.018 |
| Mdck | 2.46E-05 |
| Ppb | 0.5284 |
| Vdss | 1.958 |
| Fu | 0.3869 |
| Cyp1a2-inh | 0.073 |
| Cyp1a2-sub | 0.432 |
| Cyp2c19-inh | 0.509 |
| Cyp2c19-sub | 0.652 |
| Cl | 4.953 |
| T12 | 0.174 |
| H-ht | 0.98 |
| Dili | 0.877 |
| Roa | 0.369 |
| Fdamdd | 0.945 |
| Skinsen | 0.116 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.647 |
| Bcf | 1.216 |
| Igc50 | 3.976 |
| Lc50 | 5.141 |
| Lc50dm | 3.815 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.117 |
| Nr-aromatase | 0.04 |
| Nr-er | 0.071 |
| Nr-er-lbd | 0.17 |
| Nr-ppar-gamma | 0.063 |
| Sr-are | 0.404 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.156 |
| Sr-p53 | 0.11 |
| Vol | 428.27 |
| Dense | 1.002 |
| Flex | 0.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.748 |
| Synth | 2.735 |
| Fsp3 | 0.609 |
| Mce-18 | 76.811 |
| Natural product-likeness | -0.975 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |