| General Information | |
|---|---|
| ZINC ID | ZINC000205103644 |
| Molecular Weight (Da) | 399 |
| SMILES | N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1cccc(-c3ccsc3)c12 |
| Molecular Formula | C21N5S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.233 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.573 |
| Activity (Ki) in nM | 1778.279 |
| Polar Surface Area (PSA) | 131.79 |
| 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 | 1.06182384 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.13 |
| Xlogp3 | 4.45 |
| Wlogp | 5.25 |
| Mlogp | 3.24 |
| Silicos-it log p | 6.04 |
| Consensus log p | 4.42 |
| Esol log s | -5.49 |
| Esol solubility (mg/ml) | 1.29E-03 |
| Esol solubility (mol/l) | 3.23E-06 |
| Esol class | Moderately |
| Ali log s | -6.94 |
| Ali solubility (mg/ml) | 4.62E-05 |
| Ali solubility (mol/l) | 1.16E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.67 |
| Silicos-it solubility (mg/ml) | 8.56E-07 |
| Silicos-it solubility (mol/l) | 2.14E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.58 |
| 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 | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.748 |
| Logd | 4.049 |
| Logp | 4.92 |
| F (20%) | 0.01 |
| F (30%) | 0.025 |
| Mdck | 2.03E-05 |
| Ppb | 1.0061 |
| Vdss | 0.395 |
| Fu | 0.0061 |
| Cyp1a2-inh | 0.989 |
| Cyp1a2-sub | 0.195 |
| Cyp2c19-inh | 0.872 |
| Cyp2c19-sub | 0.059 |
| Cl | 5.643 |
| T12 | 0.079 |
| H-ht | 0.969 |
| Dili | 0.983 |
| Roa | 0.068 |
| Fdamdd | 0.875 |
| Skinsen | 0.936 |
| Ec | 0.004 |
| Ei | 0.42 |
| Respiratory | 0.988 |
| Bcf | 1.752 |
| Igc50 | 4.952 |
| Lc50 | 7.006 |
| Lc50dm | 6.021 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.518 |
| Nr-ahr | 0.961 |
| Nr-aromatase | 0.959 |
| Nr-er | 0.729 |
| Nr-er-lbd | 0.649 |
| Nr-ppar-gamma | 0.989 |
| Sr-are | 0.959 |
| Sr-atad5 | 0.237 |
| Sr-hse | 0.262 |
| Sr-mmp | 0.904 |
| Sr-p53 | 0.951 |
| Vol | 386.718 |
| Dense | 1.032 |
| Flex | 27 |
| Nstereo | 0.148 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.409 |
| Fsp3 | 2.779 |
| Mce-18 | 0.048 |
| Natural product-likeness | 24 |
| Alarm nmr | -2.039 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |