| General Information | |
|---|---|
| ZINC ID | ZINC000059275612 |
| Molecular Weight (Da) | 380 |
| SMILES | O=C(C1CCOCC1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1 |
| Molecular Formula | C18Cl1N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.626 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 2.873 |
| Activity (Ki) in nM | 61.66 |
| Polar Surface Area (PSA) | 73.91 |
| 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 | 0.97172677 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.56 |
| Ilogp | 3.59 |
| Xlogp3 | 3.4 |
| Wlogp | 2.65 |
| Mlogp | 2.56 |
| Silicos-it log p | 3.87 |
| Consensus log p | 3.21 |
| Esol log s | -4.41 |
| Esol solubility (mg/ml) | 1.49E-02 |
| Esol solubility (mol/l) | 3.93E-05 |
| Esol class | Moderately |
| Ali log s | -4.63 |
| Ali solubility (mg/ml) | 8.88E-03 |
| Ali solubility (mol/l) | 2.34E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.43 |
| Silicos-it solubility (mg/ml) | 1.40E-02 |
| Silicos-it solubility (mol/l) | 3.70E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.2 |
| 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 | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.336 |
| Logd | 3.086 |
| Logp | 3.748 |
| F (20%) | 0.005 |
| F (30%) | 0.016 |
| Mdck | 2.08E-05 |
| Ppb | 0.9578 |
| Vdss | 0.823 |
| Fu | 0.0534 |
| Cyp1a2-inh | 0.746 |
| Cyp1a2-sub | 0.644 |
| Cyp2c19-inh | 0.92 |
| Cyp2c19-sub | 0.488 |
| Cl | 4.716 |
| T12 | 0.049 |
| H-ht | 0.851 |
| Dili | 0.799 |
| Roa | 0.96 |
| Fdamdd | 0.161 |
| Skinsen | 0.5 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.329 |
| Bcf | 1.628 |
| Igc50 | 2.97 |
| Lc50 | 4.279 |
| Lc50dm | 5.276 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.94 |
| Nr-aromatase | 0.776 |
| Nr-er | 0.762 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.442 |
| Sr-are | 0.88 |
| Sr-atad5 | 0.872 |
| Sr-hse | 0.253 |
| Sr-mmp | 0.51 |
| Sr-p53 | 0.839 |
| Vol | 356.767 |
| Dense | 1.063 |
| Flex | 24 |
| Nstereo | 0.125 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.802 |
| Fsp3 | 2.281 |
| Mce-18 | 0.556 |
| Natural product-likeness | 54.286 |
| Alarm nmr | -2.35 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |