| General Information | |
|---|---|
| ZINC ID | ZINC000040413813 |
| Molecular Weight (Da) | 424 |
| SMILES | CCC(CC)(CC)c1cc(/N=C2OCC3(CCCCC3)CN2C(=S)SC)on1 |
| Molecular Formula | C21N3O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.565 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 7.685 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 108.25 |
| 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 | 0.538 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.76 |
| Ilogp | 4.02 |
| Xlogp3 | 6.85 |
| Wlogp | 5.68 |
| Mlogp | 3.55 |
| Silicos-it log p | 6.19 |
| Consensus log p | 5.26 |
| Esol log s | -6.45 |
| Esol solubility (mg/ml) | 0.00015 |
| Esol solubility (mol/l) | 0.00000035 |
| Esol class | Poorly sol |
| Ali log s | -8.93 |
| Ali solubility (mg/ml) | 0.00000049 |
| Ali solubility (mol/l) | 1.17E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.81 |
| Silicos-it solubility (mg/ml) | 0.000656 |
| Silicos-it solubility (mol/l) | 0.00000155 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.02 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.645 |
| Logd | 5.039 |
| Logp | 5.921 |
| F (20%) | 0.001 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 100.02% |
| Vdss | 1.925 |
| Fu | 1.31% |
| Cyp1a2-inh | 0.435 |
| Cyp1a2-sub | 0.747 |
| Cyp2c19-inh | 0.826 |
| Cyp2c19-sub | 0.859 |
| Cl | 1.686 |
| T12 | 0.029 |
| H-ht | 0.747 |
| Dili | 0.687 |
| Roa | 0.577 |
| Fdamdd | 0.91 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.962 |
| Bcf | 2.157 |
| Igc50 | 5.077 |
| Lc50 | 6.476 |
| Lc50dm | 5.185 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.051 |
| Nr-ahr | 0.966 |
| Nr-aromatase | 0.849 |
| Nr-er | 0.48 |
| Nr-er-lbd | 0.212 |
| Nr-ppar-gamma | 0.889 |
| Sr-are | 0.948 |
| Sr-atad5 | 0.627 |
| Sr-hse | 0.97 |
| Sr-mmp | 0.967 |
| Sr-p53 | 0.693 |
| Vol | 423.146 |
| Dense | 1 |
| Flex | 0.368 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 4 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.537 |
| Synth | 4.338 |
| Fsp3 | 0.762 |
| Mce-18 | 68.649 |
| Natural product-likeness | -0.329 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |