| General Information | |
|---|---|
| ZINC ID | ZINC000040403814 |
| Molecular Weight (Da) | 421 |
| SMILES | Cc1ccc(-c2nc(CC3CCCCC3)cs2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C21N2O3S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.531 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.974 |
| Activity (Ki) in nM | 22.909 |
| Polar Surface Area (PSA) | 96.12 |
| 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 | 1.0329436 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.57 |
| Ilogp | 4 |
| Xlogp3 | 4.79 |
| Wlogp | 4.96 |
| Mlogp | 2.36 |
| Silicos-it log p | 4.85 |
| Consensus log p | 4.19 |
| Esol log s | -5.43 |
| Esol solubility (mg/ml) | 0.00158 |
| Esol solubility (mol/l) | 0.00000375 |
| Esol class | Moderately |
| Ali log s | -6.54 |
| Ali solubility (mg/ml) | 0.000121 |
| Ali solubility (mol/l) | 0.00000028 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.05 |
| Silicos-it solubility (mg/ml) | 0.000371 |
| Silicos-it solubility (mol/l) | 0.00000088 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.46 |
| 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 | 2 |
| Synthetic accessibility | 3.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.595 |
| Logd | 4.317 |
| Logp | 5.609 |
| F (20%) | 0.03 |
| F (30%) | 0.006 |
| Mdck | 2.48E-05 |
| Ppb | 0.9879 |
| Vdss | 0.81 |
| Fu | 0.0102 |
| Cyp1a2-inh | 0.479 |
| Cyp1a2-sub | 0.578 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.111 |
| Cl | 6.499 |
| T12 | 0.039 |
| H-ht | 0.775 |
| Dili | 0.972 |
| Roa | 0.23 |
| Fdamdd | 0.815 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.591 |
| Bcf | 1.664 |
| Igc50 | 4.743 |
| Lc50 | 5.313 |
| Lc50dm | 4.8 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.171 |
| Nr-aromatase | 0.846 |
| Nr-er | 0.682 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.912 |
| Sr-are | 0.866 |
| Sr-atad5 | 0.164 |
| Sr-hse | 0.458 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.153 |
| Vol | 409.746 |
| Dense | 1.025 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.725 |
| Synth | 2.415 |
| Fsp3 | 0.571 |
| Mce-18 | 57.333 |
| Natural product-likeness | -2.058 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |