| General Information | |
|---|---|
| ZINC ID | ZINC000205103619 |
| Molecular Weight (Da) | 357 |
| SMILES | N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1cccc(C3CC3)c12 |
| Molecular Formula | C20N5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.398 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.579 |
| Activity (Ki) in nM | 229.087 |
| Polar Surface Area (PSA) | 103.55 |
| 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 | 1.04328644 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.2 |
| Ilogp | 2.99 |
| Xlogp3 | 4.05 |
| Wlogp | 4.33 |
| Mlogp | 3.19 |
| Silicos-it log p | 4.82 |
| Consensus log p | 3.88 |
| Esol log s | -4.88 |
| Esol solubility (mg/ml) | 4.66E-03 |
| Esol solubility (mol/l) | 1.31E-05 |
| Esol class | Moderately |
| Ali log s | -5.93 |
| Ali solubility (mg/ml) | 4.21E-04 |
| Ali solubility (mol/l) | 1.18E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.51 |
| Silicos-it solubility (mg/ml) | 1.09E-05 |
| Silicos-it solubility (mol/l) | 3.05E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.6 |
| 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 | 2 |
| Synthetic accessibility | 2.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.602 |
| Logd | 3.881 |
| Logp | 4.675 |
| F (20%) | 0.001 |
| F (30%) | 0.281 |
| Mdck | 1.07E-05 |
| Ppb | 1.0007 |
| Vdss | 0.477 |
| Fu | 0.0075 |
| Cyp1a2-inh | 0.975 |
| Cyp1a2-sub | 0.625 |
| Cyp2c19-inh | 0.831 |
| Cyp2c19-sub | 0.067 |
| Cl | 4.64 |
| T12 | 0.106 |
| H-ht | 0.95 |
| Dili | 0.969 |
| Roa | 0.611 |
| Fdamdd | 0.935 |
| Skinsen | 0.924 |
| Ec | 0.004 |
| Ei | 0.128 |
| Respiratory | 0.984 |
| Bcf | 1.373 |
| Igc50 | 4.712 |
| Lc50 | 5.862 |
| Lc50dm | 5.732 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.147 |
| Nr-ahr | 0.921 |
| Nr-aromatase | 0.964 |
| Nr-er | 0.34 |
| Nr-er-lbd | 0.644 |
| Nr-ppar-gamma | 0.981 |
| Sr-are | 0.921 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.164 |
| Sr-mmp | 0.797 |
| Sr-p53 | 0.908 |
| Vol | 356.186 |
| Dense | 1.003 |
| Flex | 25 |
| Nstereo | 0.16 |
| 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 | 0.542 |
| Fsp3 | 2.667 |
| Mce-18 | 0.2 |
| Natural product-likeness | 54 |
| Alarm nmr | -1.483 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |