| General Information | |
|---|---|
| ZINC ID | ZINC000013817311 |
| Molecular Weight (Da) | 487 |
| SMILES | COC(=O)[C@H](Cc1cscn1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12 |
| Molecular Formula | C24N4O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.779 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 34 |
| LogP | 1.565 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 123.16 |
| 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 | 0.84271079 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.55 |
| Xlogp3 | 2.23 |
| Wlogp | 1.88 |
| Mlogp | 0.35 |
| Silicos-it log p | 3.95 |
| Consensus log p | 2.39 |
| Esol log s | -3.84 |
| Esol solubility (mg/ml) | 7.03E-02 |
| Esol solubility (mol/l) | 1.44E-04 |
| Esol class | Soluble |
| Ali log s | -4.45 |
| Ali solubility (mg/ml) | 1.72E-02 |
| Ali solubility (mol/l) | 3.53E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.75 |
| Silicos-it solubility (mg/ml) | 8.67E-04 |
| Silicos-it solubility (mol/l) | 1.78E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.68 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| 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 | 4.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.908 |
| Logd | 1.968 |
| Logp | 1.474 |
| F (20%) | 0.942 |
| F (30%) | 0.969 |
| Mdck | 3.90E-05 |
| Ppb | 0.716 |
| Vdss | 0.967 |
| Fu | 0.4455 |
| Cyp1a2-inh | 0.058 |
| Cyp1a2-sub | 0.339 |
| Cyp2c19-inh | 0.3 |
| Cyp2c19-sub | 0.856 |
| Cl | 7.952 |
| T12 | 0.097 |
| H-ht | 0.741 |
| Dili | 0.929 |
| Roa | 0.16 |
| Fdamdd | 0.059 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.807 |
| Bcf | 0.741 |
| Igc50 | 2.54 |
| Lc50 | 4.141 |
| Lc50dm | 3.699 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.755 |
| Nr-aromatase | 0.046 |
| Nr-er | 0.244 |
| Nr-er-lbd | 0.365 |
| Nr-ppar-gamma | 0.91 |
| Sr-are | 0.361 |
| Sr-atad5 | 0.06 |
| Sr-hse | 0.071 |
| Sr-mmp | 0.035 |
| Sr-p53 | 0.199 |
| Vol | 474.79 |
| Dense | 1.024 |
| Flex | 23 |
| Nstereo | 0.478 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.464 |
| Fsp3 | 3.193 |
| Mce-18 | 0.458 |
| Natural product-likeness | 74.257 |
| Alarm nmr | -1.183 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |