| General Information | |
|---|---|
| ZINC ID | ZINC000205096439 |
| Molecular Weight (Da) | 428 |
| SMILES | N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCCC3)c2n1 |
| Molecular Formula | C24N5O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.367 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 6.161 |
| Activity (Ki) in nM | 30.2 |
| Polar Surface Area (PSA) | 109.76 |
| 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 | 1.05192923 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.59 |
| Xlogp3 | 5.05 |
| Wlogp | 5.21 |
| Mlogp | 3.58 |
| Silicos-it log p | 4.39 |
| Consensus log p | 4.36 |
| Esol log s | -5.8 |
| Esol solubility (mg/ml) | 6.84E-04 |
| Esol solubility (mol/l) | 1.60E-06 |
| Esol class | Moderately |
| Ali log s | -7.1 |
| Ali solubility (mg/ml) | 3.42E-05 |
| Ali solubility (mol/l) | 8.01E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.42 |
| Silicos-it solubility (mg/ml) | 1.64E-05 |
| Silicos-it solubility (mol/l) | 3.83E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.32 |
| 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 | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.006 |
| Logd | 4.335 |
| Logp | 5.608 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | 2.37E-05 |
| Ppb | 0.9885 |
| Vdss | 0.249 |
| Fu | 0.0119 |
| Cyp1a2-inh | 0.733 |
| Cyp1a2-sub | 0.398 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.076 |
| Cl | 4.515 |
| T12 | 0.086 |
| H-ht | 0.869 |
| Dili | 0.961 |
| Roa | 0.548 |
| Fdamdd | 0.936 |
| Skinsen | 0.855 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.863 |
| Bcf | 1.725 |
| Igc50 | 5.074 |
| Lc50 | 6.007 |
| Lc50dm | 5.355 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.042 |
| Nr-ahr | 0.428 |
| Nr-aromatase | 0.964 |
| Nr-er | 0.438 |
| Nr-er-lbd | 0.428 |
| Nr-ppar-gamma | 0.984 |
| Sr-are | 0.936 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.428 |
| Sr-mmp | 0.916 |
| Sr-p53 | 0.882 |
| Vol | 431.523 |
| Dense | 0.99 |
| Flex | 29 |
| Nstereo | 0.172 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.407 |
| Fsp3 | 2.632 |
| Mce-18 | 0.292 |
| Natural product-likeness | 59.677 |
| Alarm nmr | -1.568 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |