| General Information | |
|---|---|
| ZINC ID | ZINC000095571837 |
| Molecular Weight (Da) | 439 |
| SMILES | CCCCCn1cc(C(=O)N[C@@H](CC)CO)c(=O)c2ccc(Sc3ccccc3)cc21 |
| Molecular Formula | C25N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.175 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 5.59 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 96.63 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.796 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.29 |
| Xlogp3 | 5.87 |
| Wlogp | 4.84 |
| Mlogp | 3.12 |
| Silicos-it log p | 5.29 |
| Consensus log p | 4.68 |
| Esol log s | -5.91 |
| Esol solubility (mg/ml) | 0.000536 |
| Esol solubility (mol/l) | 0.00000122 |
| Esol class | Moderately |
| Ali log s | -7.67 |
| Ali solubility (mg/ml) | 0.00000934 |
| Ali solubility (mol/l) | 2.13E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.97 |
| Silicos-it solubility (mg/ml) | 0.00000466 |
| Silicos-it solubility (mol/l) | 1.06E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.81 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.792 |
| Logd | 3.885 |
| Logp | 5.06 |
| F (20%) | 0.031 |
| F (30%) | 0.563 |
| Mdck | 2.24E-05 |
| Ppb | 0.9471 |
| Vdss | 1.396 |
| Fu | 0.0352 |
| Cyp1a2-inh | 0.403 |
| Cyp1a2-sub | 0.474 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.105 |
| Cl | 3.335 |
| T12 | 0.046 |
| H-ht | 0.393 |
| Dili | 0.93 |
| Roa | 0.017 |
| Fdamdd | 0.311 |
| Skinsen | 0.193 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.311 |
| Bcf | 1.167 |
| Igc50 | 4.615 |
| Lc50 | 4.261 |
| Lc50dm | 5.341 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.561 |
| Nr-aromatase | 0.756 |
| Nr-er | 0.299 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.207 |
| Sr-are | 0.459 |
| Sr-atad5 | 0.049 |
| Sr-hse | 0.765 |
| Sr-mmp | 0.644 |
| Sr-p53 | 0.741 |
| Vol | 458.432 |
| Dense | 0.956 |
| Flex | 0.579 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.444 |
| Synth | 2.903 |
| Fsp3 | 0.36 |
| Mce-18 | 36 |
| Natural product-likeness | -0.911 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |