| General Information | |
|---|---|
| ZINC ID | ZINC000205094978 |
| Molecular Weight (Da) | 482 |
| SMILES | COc1ccc(C(=O)n2c3ccccc3c3nnc(SCc4ccccc4C#N)nc32)cc1OC |
| Molecular Formula | C26N5O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.264 |
| HBA | 7 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 5.667 |
| Activity (Ki) in nM | 158.489 |
| Polar Surface Area (PSA) | 128.22 |
| 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 | 1.00571668 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.12 |
| Ilogp | 3.72 |
| Xlogp3 | 4.57 |
| Wlogp | 4.7 |
| Mlogp | 3.41 |
| Silicos-it log p | 4.42 |
| Consensus log p | 4.16 |
| Esol log s | -5.77 |
| Esol solubility (mg/ml) | 8.16E-04 |
| Esol solubility (mol/l) | 1.69E-06 |
| Esol class | Moderately |
| Ali log s | -6.99 |
| Ali solubility (mg/ml) | 4.97E-05 |
| Ali solubility (mol/l) | 1.03E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.7 |
| Silicos-it solubility (mg/ml) | 9.65E-07 |
| Silicos-it solubility (mol/l) | 2.00E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.99 |
| 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 | 3.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.802 |
| Logd | 3.715 |
| Logp | 4.526 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | 2.51E-05 |
| Ppb | 0.9928 |
| Vdss | 0.16 |
| Fu | 0.019 |
| Cyp1a2-inh | 0.549 |
| Cyp1a2-sub | 0.925 |
| Cyp2c19-inh | 0.913 |
| Cyp2c19-sub | 0.156 |
| Cl | 5.607 |
| T12 | 0.374 |
| H-ht | 0.926 |
| Dili | 0.98 |
| Roa | 0.231 |
| Fdamdd | 0.942 |
| Skinsen | 0.231 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.834 |
| Bcf | 1.531 |
| Igc50 | 5.02 |
| Lc50 | 6.568 |
| Lc50dm | 6.184 |
| Nr-ar | 0.096 |
| Nr-ar-lbd | 0.379 |
| Nr-ahr | 0.471 |
| Nr-aromatase | 0.948 |
| Nr-er | 0.482 |
| Nr-er-lbd | 0.666 |
| Nr-ppar-gamma | 0.98 |
| Sr-are | 0.936 |
| Sr-atad5 | 0.435 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.837 |
| Sr-p53 | 0.901 |
| Vol | 475.786 |
| Dense | 1.011 |
| Flex | 29 |
| Nstereo | 0.241 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.317 |
| Fsp3 | 2.573 |
| Mce-18 | 0.115 |
| Natural product-likeness | 27 |
| Alarm nmr | -1.429 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |