| General Information | |
|---|---|
| ZINC ID | ZINC000095573614 |
| Molecular Weight (Da) | 397 |
| SMILES | CCCCCn1cc(C(=O)NOC)c(=O)c2ccc(Sc3ccccc3)cc21 |
| Molecular Formula | C22N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.559 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 28 |
| LogP | 5.074 |
| Activity (Ki) in nM | 338.844 |
| Polar Surface Area (PSA) | 85.63 |
| 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 | 1.0367006 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.27 |
| Ilogp | 2.73 |
| Xlogp3 | 5.64 |
| Wlogp | 4.63 |
| Mlogp | 3.3 |
| Silicos-it log p | 4.39 |
| Consensus log p | 4.14 |
| Esol log s | -5.68 |
| Esol solubility (mg/ml) | 0.000828 |
| Esol solubility (mol/l) | 0.00000209 |
| Esol class | Moderately |
| Ali log s | -7.2 |
| Ali solubility (mg/ml) | 0.0000249 |
| Ali solubility (mol/l) | 6.28E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.47 |
| Silicos-it solubility (mg/ml) | 0.0000135 |
| Silicos-it solubility (mol/l) | 0.00000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.71 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.611 |
| Logd | 3.43 |
| Logp | 4.819 |
| F (20%) | 0.76 |
| F (30%) | 0.051 |
| Mdck | 2.05E-05 |
| Ppb | 0.9597 |
| Vdss | 1.684 |
| Fu | 0.0249 |
| Cyp1a2-inh | 0.593 |
| Cyp1a2-sub | 0.609 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.161 |
| Cl | 4.099 |
| T12 | 0.033 |
| H-ht | 0.196 |
| Dili | 0.948 |
| Roa | 0.02 |
| Fdamdd | 0.508 |
| Skinsen | 0.086 |
| Ec | 0.003 |
| Ei | 0.102 |
| Respiratory | 0.426 |
| Bcf | 1.459 |
| Igc50 | 4.811 |
| Lc50 | 4.678 |
| Lc50dm | 6.249 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.891 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.308 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.506 |
| Sr-atad5 | 0.03 |
| Sr-hse | 0.766 |
| Sr-mmp | 0.728 |
| Sr-p53 | 0.906 |
| Vol | 406.544 |
| Dense | 0.974 |
| Flex | 0.474 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.445 |
| Synth | 2.448 |
| Fsp3 | 0.273 |
| Mce-18 | 17 |
| Natural product-likeness | -1.097 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |