| General Information | |
|---|---|
| ZINC ID | ZINC000095593661 |
| Molecular Weight (Da) | 375 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)csc21 |
| Molecular Formula | C21N2O2S1 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.572 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 5.668 |
| Activity (Ki) in nM | 6.918 |
| Polar Surface Area (PSA) | 79.34 |
| 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 | 0.939 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.35 |
| Xlogp3 | 5.71 |
| Wlogp | 5.01 |
| Mlogp | 3.09 |
| Silicos-it log p | 5.71 |
| Consensus log p | 4.78 |
| Esol log s | -5.55 |
| Esol solubility (mg/ml) | 0.00105 |
| Esol solubility (mol/l) | 0.0000028 |
| Esol class | Moderately |
| Ali log s | -7.14 |
| Ali solubility (mg/ml) | 0.000027 |
| Ali solubility (mol/l) | 0.00000007 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.1 |
| Silicos-it solubility (mg/ml) | 0.000295 |
| Silicos-it solubility (mol/l) | 0.00000078 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.53 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.125 |
| Logd | 3.716 |
| Logp | 5.32 |
| F (20%) | 0.758 |
| F (30%) | 0.743 |
| Mdck | 1.67E-05 |
| Ppb | 0.9724 |
| Vdss | 1.124 |
| Fu | 0.0254 |
| Cyp1a2-inh | 0.431 |
| Cyp1a2-sub | 0.364 |
| Cyp2c19-inh | 0.778 |
| Cyp2c19-sub | 0.201 |
| Cl | 2.976 |
| T12 | 0.024 |
| H-ht | 0.22 |
| Dili | 0.568 |
| Roa | 0.063 |
| Fdamdd | 0.384 |
| Skinsen | 0.663 |
| Ec | 0.003 |
| Ei | 0.037 |
| Respiratory | 0.839 |
| Bcf | 0.985 |
| Igc50 | 4.849 |
| Lc50 | 5.538 |
| Lc50dm | 5.311 |
| Nr-ar | 0.042 |
| Nr-ar-lbd | 0.024 |
| Nr-ahr | 0.905 |
| Nr-aromatase | 0.917 |
| Nr-er | 0.295 |
| Nr-er-lbd | 0.04 |
| Nr-ppar-gamma | 0.969 |
| Sr-are | 0.683 |
| Sr-atad5 | 0.109 |
| Sr-hse | 0.694 |
| Sr-mmp | 0.825 |
| Sr-p53 | 0.889 |
| Vol | 391.003 |
| Dense | 0.957 |
| Flex | 0.368 |
| 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 | 0.57 |
| Synth | 2.569 |
| Fsp3 | 0.619 |
| Mce-18 | 41 |
| Natural product-likeness | -1.114 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |