| General Information | |
|---|---|
| ZINC ID | ZINC000005555313 |
| Molecular Weight (Da) | 338 |
| SMILES | CCN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1 |
| Molecular Formula | C19N4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.363 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 4.058 |
| Activity (Ki) in nM | 15.849 |
| Polar Surface Area (PSA) | 60.5 |
| 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 | 1.115 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.78 |
| Xlogp3 | 4.25 |
| Wlogp | 3.05 |
| Mlogp | 2.97 |
| Silicos-it log p | 4.46 |
| Consensus log p | 3.7 |
| Esol log s | -4.88 |
| Esol solubility (mg/ml) | 0.00446 |
| Esol solubility (mol/l) | 0.0000132 |
| Esol class | Moderately |
| Ali log s | -5.23 |
| Ali solubility (mg/ml) | 0.00198 |
| Ali solubility (mol/l) | 0.00000586 |
| Ali class | Moderately |
| Silicos-it logsw | -6.04 |
| Silicos-it solubility (mg/ml) | 0.000307 |
| Silicos-it solubility (mol/l) | 0.0000009 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 1 |
| Synthetic accessibility | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.863 |
| Logd | 3.973 |
| Logp | 4.623 |
| F (20%) | 0.463 |
| F (30%) | 0.986 |
| Mdck | 2.11E-05 |
| Ppb | 0.9136 |
| Vdss | 1.721 |
| Fu | 0.0914 |
| Cyp1a2-inh | 0.751 |
| Cyp1a2-sub | 0.775 |
| Cyp2c19-inh | 0.535 |
| Cyp2c19-sub | 0.736 |
| Cl | 5.361 |
| T12 | 0.03 |
| H-ht | 0.895 |
| Dili | 0.914 |
| Roa | 0.611 |
| Fdamdd | 0.19 |
| Skinsen | 0.573 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.71 |
| Bcf | 1.379 |
| Igc50 | 3.667 |
| Lc50 | 4.83 |
| Lc50dm | 5.073 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.901 |
| Nr-ahr | 0.972 |
| Nr-aromatase | 0.025 |
| Nr-er | 0.524 |
| Nr-er-lbd | 0.359 |
| Nr-ppar-gamma | 0.663 |
| Sr-are | 0.876 |
| Sr-atad5 | 0.961 |
| Sr-hse | 0.415 |
| Sr-mmp | 0.534 |
| Sr-p53 | 0.888 |
| Vol | 346.995 |
| Dense | 0.975 |
| Flex | 0.136 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.727 |
| Synth | 2.203 |
| Fsp3 | 0.368 |
| Mce-18 | 46.154 |
| Natural product-likeness | -2.02 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |