| General Information | |
|---|---|
| ZINC ID | ZINC000028955273 |
| Molecular Weight (Da) | 432 |
| SMILES | CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCOCC4)ccc31)CN(C1CCCC1)C2 |
| Molecular Formula | C22N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.898 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 2.572 |
| Activity (Ki) in nM | 309.03 |
| 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 | 0.34171468 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.5 |
| Xlogp3 | 1.84 |
| Wlogp | 2.59 |
| Mlogp | 2.41 |
| Silicos-it log p | 2 |
| Consensus log p | 2.47 |
| Esol log s | -3.57 |
| Esol solubility (mg/ml) | 1.17E-01 |
| Esol solubility (mol/l) | 2.71E-04 |
| Esol class | Soluble |
| Ali log s | -3.15 |
| Ali solubility (mg/ml) | 3.09E-01 |
| Ali solubility (mol/l) | 7.15E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.25 |
| Silicos-it solubility (mg/ml) | 2.44E-02 |
| Silicos-it solubility (mol/l) | 5.65E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.63 |
| 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 | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.563 |
| Logd | 2.201 |
| Logp | 2.245 |
| F (20%) | 0.797 |
| F (30%) | 0.465 |
| Mdck | 1.77E-05 |
| Ppb | 0.425 |
| Vdss | 1.562 |
| Fu | 0.6779 |
| Cyp1a2-inh | 0.038 |
| Cyp1a2-sub | 0.182 |
| Cyp2c19-inh | 0.14 |
| Cyp2c19-sub | 0.802 |
| Cl | 5.119 |
| T12 | 0.569 |
| H-ht | 0.959 |
| Dili | 0.751 |
| Roa | 0.222 |
| Fdamdd | 0.836 |
| Skinsen | 0.128 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.136 |
| Bcf | 0.815 |
| Igc50 | 2.8 |
| Lc50 | 3.982 |
| Lc50dm | 3.676 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.144 |
| Nr-aromatase | 0.466 |
| Nr-er | 0.192 |
| Nr-er-lbd | 0.749 |
| Nr-ppar-gamma | 0.131 |
| Sr-are | 0.601 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.371 |
| Sr-mmp | 0.118 |
| Sr-p53 | 0.733 |
| Vol | 419.764 |
| Dense | 1.027 |
| Flex | 28 |
| Nstereo | 0.179 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.744 |
| Fsp3 | 2.772 |
| Mce-18 | 0.591 |
| Natural product-likeness | 73.6 |
| Alarm nmr | -1.199 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |