| General Information | |
|---|---|
| ZINC ID | ZINC000205098048 |
| Molecular Weight (Da) | 446 |
| SMILES | COC(=O)CCCC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21 |
| Molecular Formula | C23N5O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.428 |
| HBA | 7 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 4.562 |
| Activity (Ki) in nM | 41.687 |
| Polar Surface Area (PSA) | 136.06 |
| 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 | 0.91065543 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.55 |
| Xlogp3 | 3.09 |
| Wlogp | 3.98 |
| Mlogp | 2.93 |
| Silicos-it log p | 3.92 |
| Consensus log p | 3.49 |
| Esol log s | -4.39 |
| Esol solubility (mg/ml) | 1.80E-02 |
| Esol solubility (mol/l) | 4.04E-05 |
| Esol class | Moderately |
| Ali log s | -5.61 |
| Ali solubility (mg/ml) | 1.08E-03 |
| Ali solubility (mol/l) | 2.43E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.25 |
| Silicos-it solubility (mg/ml) | 2.48E-05 |
| Silicos-it solubility (mol/l) | 5.57E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.82 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.801 |
| Logd | 3.453 |
| Logp | 3.8 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 2.95E-05 |
| Ppb | 0.9757 |
| Vdss | 0.318 |
| Fu | 0.0238 |
| Cyp1a2-inh | 0.94 |
| Cyp1a2-sub | 0.53 |
| Cyp2c19-inh | 0.937 |
| Cyp2c19-sub | 0.126 |
| Cl | 7.203 |
| T12 | 0.494 |
| H-ht | 0.891 |
| Dili | 0.968 |
| Roa | 0.309 |
| Fdamdd | 0.951 |
| Skinsen | 0.773 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.843 |
| Bcf | 1.048 |
| Igc50 | 4.525 |
| Lc50 | 4.855 |
| Lc50dm | 4.879 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.39 |
| Nr-ahr | 0.41 |
| Nr-aromatase | 0.874 |
| Nr-er | 0.295 |
| Nr-er-lbd | 0.078 |
| Nr-ppar-gamma | 0.99 |
| Sr-are | 0.912 |
| Sr-atad5 | 0.045 |
| Sr-hse | 0.04 |
| Sr-mmp | 0.641 |
| Sr-p53 | 0.817 |
| Vol | 437.728 |
| Dense | 1.017 |
| Flex | 24 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.308 |
| Fsp3 | 2.678 |
| Mce-18 | 0.217 |
| Natural product-likeness | 22 |
| Alarm nmr | -1.354 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |