| General Information | |
|---|---|
| ZINC ID | ZINC000059275613 |
| Molecular Weight (Da) | 372 |
| SMILES | O=C(C1CCOCC1)N1CCCN(c2nc(-c3ccccc3)ns2)CC1 |
| Molecular Formula | C19N4O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.879 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 2.027 |
| Activity (Ki) in nM | 60.256 |
| Polar Surface Area (PSA) | 86.8 |
| 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 | 0.86085611 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.46 |
| Xlogp3 | 2.81 |
| Wlogp | 1.91 |
| Mlogp | 1.58 |
| Silicos-it log p | 3.2 |
| Consensus log p | 2.59 |
| Esol log s | -3.97 |
| Esol solubility (mg/ml) | 4.00E-02 |
| Esol solubility (mol/l) | 1.07E-04 |
| Esol class | Soluble |
| Ali log s | -4.29 |
| Ali solubility (mg/ml) | 1.91E-02 |
| Ali solubility (mol/l) | 5.13E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.29 |
| Silicos-it solubility (mg/ml) | 1.91E-02 |
| Silicos-it solubility (mol/l) | 5.13E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.58 |
| 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 | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.53 |
| Logd | 2.745 |
| Logp | 2.969 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | 3.43E-05 |
| Ppb | 0.9442 |
| Vdss | 0.837 |
| Fu | 0.0451 |
| Cyp1a2-inh | 0.691 |
| Cyp1a2-sub | 0.114 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.135 |
| Cl | 4.377 |
| T12 | 0.141 |
| H-ht | 0.968 |
| Dili | 0.717 |
| Roa | 0.912 |
| Fdamdd | 0.142 |
| Skinsen | 0.409 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.925 |
| Bcf | 0.805 |
| Igc50 | 2.323 |
| Lc50 | 3.282 |
| Lc50dm | 4.786 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.773 |
| Nr-aromatase | 0.295 |
| Nr-er | 0.591 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.887 |
| Sr-atad5 | 0.518 |
| Sr-hse | 0.523 |
| Sr-mmp | 0.419 |
| Sr-p53 | 0.329 |
| Vol | 367.212 |
| Dense | 1.013 |
| Flex | 25 |
| Nstereo | 0.16 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.829 |
| Fsp3 | 2.36 |
| Mce-18 | 0.526 |
| Natural product-likeness | 51.103 |
| Alarm nmr | -1.802 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |