| General Information | |
|---|---|
| ZINC ID | ZINC000205099396 |
| Molecular Weight (Da) | 414 |
| SMILES | N#Cc1ccccc1CSc1nnc2c3ccccc3n(CC3CCCCC3)c2n1 |
| Molecular Formula | C24N5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.241 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 6.44 |
| Activity (Ki) in nM | 269.153 |
| Polar Surface Area (PSA) | 92.69 |
| 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 | 1.00450122 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.04 |
| Xlogp3 | 5.39 |
| Wlogp | 5.57 |
| Mlogp | 4.06 |
| Silicos-it log p | 4.85 |
| Consensus log p | 4.78 |
| Esol log s | -5.94 |
| Esol solubility (mg/ml) | 4.77E-04 |
| Esol solubility (mol/l) | 1.15E-06 |
| Esol class | Moderately |
| Ali log s | -7.09 |
| Ali solubility (mg/ml) | 3.35E-05 |
| Ali solubility (mol/l) | 8.11E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.89 |
| Silicos-it solubility (mg/ml) | 5.38E-06 |
| Silicos-it solubility (mol/l) | 1.30E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.12 |
| Logd | 4.597 |
| Logp | 6.397 |
| F (20%) | 0.039 |
| F (30%) | 0.039 |
| Mdck | 2.24E-05 |
| Ppb | 0.9984 |
| Vdss | 0.635 |
| Fu | 0.0093 |
| Cyp1a2-inh | 0.804 |
| Cyp1a2-sub | 0.194 |
| Cyp2c19-inh | 0.879 |
| Cyp2c19-sub | 0.063 |
| Cl | 6.239 |
| T12 | 0.018 |
| H-ht | 0.966 |
| Dili | 0.947 |
| Roa | 0.095 |
| Fdamdd | 0.924 |
| Skinsen | 0.906 |
| Ec | 0.003 |
| Ei | 0.258 |
| Respiratory | 0.586 |
| Bcf | 1.662 |
| Igc50 | 5.217 |
| Lc50 | 6.53 |
| Lc50dm | 5.681 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.338 |
| Nr-aromatase | 0.965 |
| Nr-er | 0.53 |
| Nr-er-lbd | 0.404 |
| Nr-ppar-gamma | 0.971 |
| Sr-are | 0.929 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.763 |
| Sr-mmp | 0.937 |
| Sr-p53 | 0.917 |
| Vol | 425.37 |
| Dense | 0.971 |
| Flex | 28 |
| Nstereo | 0.179 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.391 |
| Fsp3 | 2.529 |
| Mce-18 | 0.333 |
| Natural product-likeness | 57 |
| Alarm nmr | -1.713 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |