| General Information | |
|---|---|
| ZINC ID | ZINC000147458294 |
| Molecular Weight (Da) | 366 |
| SMILES | O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN1C1CCOCC1 |
| Molecular Formula | C17Cl1N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.532 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 2.639 |
| Activity (Ki) in nM | 128.825 |
| Polar Surface Area (PSA) | 82.7 |
| 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 | 0.98214435 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.16 |
| Xlogp3 | 3.51 |
| Wlogp | 2.96 |
| Mlogp | 2.33 |
| Silicos-it log p | 3.73 |
| Consensus log p | 3.14 |
| Esol log s | -4.33 |
| Esol solubility (mg/ml) | 1.70E-02 |
| Esol solubility (mol/l) | 4.64E-05 |
| Esol class | Moderately |
| Ali log s | -4.93 |
| Ali solubility (mg/ml) | 4.30E-03 |
| Ali solubility (mol/l) | 1.17E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.65 |
| Silicos-it solubility (mg/ml) | 8.23E-03 |
| Silicos-it solubility (mol/l) | 2.25E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| 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 | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.206 |
| Logd | 3.157 |
| Logp | 3.047 |
| F (20%) | 0.005 |
| F (30%) | 0.01 |
| Mdck | 2.18E-05 |
| Ppb | 0.7644 |
| Vdss | 1.992 |
| Fu | 0.1752 |
| Cyp1a2-inh | 0.649 |
| Cyp1a2-sub | 0.913 |
| Cyp2c19-inh | 0.596 |
| Cyp2c19-sub | 0.269 |
| Cl | 7.109 |
| T12 | 0.429 |
| H-ht | 0.968 |
| Dili | 0.926 |
| Roa | 0.898 |
| Fdamdd | 0.499 |
| Skinsen | 0.102 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.76 |
| Bcf | 0.63 |
| Igc50 | 2.358 |
| Lc50 | 3.222 |
| Lc50dm | 4.913 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.944 |
| Nr-aromatase | 0.051 |
| Nr-er | 0.27 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.525 |
| Sr-atad5 | 0.036 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.668 |
| Sr-p53 | 0.611 |
| Vol | 339.471 |
| Dense | 1.075 |
| Flex | 23 |
| Nstereo | 0.13 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.89 |
| Fsp3 | 3.432 |
| Mce-18 | 0.529 |
| Natural product-likeness | 73.846 |
| Alarm nmr | -1.608 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |