| General Information | |
|---|---|
| ZINC ID | ZINC000073197876 |
| Molecular Weight (Da) | 499 |
| SMILES | CC(=O)NCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1 |
| Molecular Formula | C26N4O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.903 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 3.275 |
| Activity (Ki) in nM | 1.413 |
| Polar Surface Area (PSA) | 111.56 |
| 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 | 0.7894628 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.62 |
| Xlogp3 | 3.01 |
| Wlogp | 4.75 |
| Mlogp | 2.1 |
| Silicos-it log p | 3.94 |
| Consensus log p | 3.48 |
| Esol log s | -4.55 |
| Esol solubility (mg/ml) | 0.014 |
| Esol solubility (mol/l) | 0.0000281 |
| Esol class | Moderately |
| Ali log s | -5.02 |
| Ali solubility (mg/ml) | 0.00479 |
| Ali solubility (mol/l) | 0.00000961 |
| Ali class | Moderately |
| Silicos-it logsw | -7.69 |
| Silicos-it solubility (mg/ml) | 0.0000102 |
| Silicos-it solubility (mol/l) | 2.05E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.2 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.873 |
| Logd | 2.274 |
| Logp | 2.066 |
| F (20%) | 0.008 |
| F (30%) | 0.068 |
| Mdck | 1.55E-05 |
| Ppb | 0.736 |
| Vdss | 0.824 |
| Fu | 0.375 |
| Cyp1a2-inh | 0.036 |
| Cyp1a2-sub | 0.187 |
| Cyp2c19-inh | 0.486 |
| Cyp2c19-sub | 0.492 |
| Cl | 1.418 |
| T12 | 0.101 |
| H-ht | 0.818 |
| Dili | 0.98 |
| Roa | 0.024 |
| Fdamdd | 0.965 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.04 |
| Bcf | 0.027 |
| Igc50 | 2.24 |
| Lc50 | 2.962 |
| Lc50dm | 3.842 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.068 |
| Nr-aromatase | 0.174 |
| Nr-er | 0.248 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.777 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.562 |
| Sr-p53 | 0.009 |
| Vol | 500.592 |
| Dense | 0.995 |
| Flex | 0.36 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.533 |
| Synth | 2.85 |
| Fsp3 | 0.5 |
| Mce-18 | 60.923 |
| Natural product-likeness | -1.343 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |