| General Information | |
|---|---|
| ZINC ID | ZINC000073197437 |
| Molecular Weight (Da) | 436 |
| SMILES | COCCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCN(C(C)=O)CC1 |
| Molecular Formula | C22N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.162 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 2.657 |
| Activity (Ki) in nM | 25.704 |
| Polar Surface Area (PSA) | 89.88 |
| 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 | 0.47834244 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.22 |
| Xlogp3 | 2.41 |
| Wlogp | 3.71 |
| Mlogp | 2.01 |
| Silicos-it log p | 2.85 |
| Consensus log p | 2.84 |
| Esol log s | -3.75 |
| Esol solubility (mg/ml) | 7.69E-02 |
| Esol solubility (mol/l) | 1.77E-04 |
| Esol class | Soluble |
| Ali log s | -3.94 |
| Ali solubility (mg/ml) | 5.01E-02 |
| Ali solubility (mol/l) | 1.15E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.28 |
| Silicos-it solubility (mg/ml) | 2.28E-03 |
| Silicos-it solubility (mol/l) | 5.22E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.25 |
| 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 | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.765 |
| Logd | 1.659 |
| Logp | 1.909 |
| F (20%) | 0.04 |
| F (30%) | 0.272 |
| Mdck | 2.00E-05 |
| Ppb | 0.7127 |
| Vdss | 1.065 |
| Fu | 0.3977 |
| Cyp1a2-inh | 0.031 |
| Cyp1a2-sub | 0.348 |
| Cyp2c19-inh | 0.27 |
| Cyp2c19-sub | 0.761 |
| Cl | 3.035 |
| T12 | 0.138 |
| H-ht | 0.951 |
| Dili | 0.8 |
| Roa | 0.827 |
| Fdamdd | 0.756 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.202 |
| Bcf | 0.618 |
| Igc50 | 2.279 |
| Lc50 | 3.12 |
| Lc50dm | 3.466 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.051 |
| Nr-aromatase | 0.324 |
| Nr-er | 0.172 |
| Nr-er-lbd | 0.113 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.72 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.206 |
| Sr-p53 | 0.079 |
| Vol | 436.877 |
| Dense | 0.996 |
| Flex | 19 |
| Nstereo | 0.421 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.697 |
| Fsp3 | 2.603 |
| Mce-18 | 0.636 |
| Natural product-likeness | 52.389 |
| Alarm nmr | -1.729 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |