| General Information | |
|---|---|
| ZINC ID | ZINC000071297144 |
| Molecular Weight (Da) | 420 |
| SMILES | O=C(c1csc(-c2ccncc2)n1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C24N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.119 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 3.027 |
| Activity (Ki) in nM | 933.254 |
| Polar Surface Area (PSA) | 94.56 |
| 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 | 0.8370682 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.14 |
| Xlogp3 | 3.85 |
| Wlogp | 4.01 |
| Mlogp | 2.45 |
| Silicos-it log p | 4.62 |
| Consensus log p | 3.61 |
| Esol log s | -5.02 |
| Esol solubility (mg/ml) | 0.00399 |
| Esol solubility (mol/l) | 0.00000951 |
| Esol class | Moderately |
| Ali log s | -5.53 |
| Ali solubility (mg/ml) | 0.00123 |
| Ali solubility (mol/l) | 0.00000294 |
| Ali class | Moderately |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 0.000107 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.13 |
| 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 | 4.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.621 |
| Logd | 3.812 |
| Logp | 4.289 |
| F (20%) | 0.201 |
| F (30%) | 0.32 |
| Mdck | - |
| Ppb | 92.84% |
| Vdss | 1.365 |
| Fu | 6.12% |
| Cyp1a2-inh | 0.911 |
| Cyp1a2-sub | 0.28 |
| Cyp2c19-inh | 0.94 |
| Cyp2c19-sub | 0.152 |
| Cl | 3.159 |
| T12 | 0.068 |
| H-ht | 0.934 |
| Dili | 0.944 |
| Roa | 0.494 |
| Fdamdd | 0.728 |
| Skinsen | 0.282 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.942 |
| Bcf | 0.733 |
| Igc50 | 3.614 |
| Lc50 | 3.896 |
| Lc50dm | 4.503 |
| Nr-ar | 0.363 |
| Nr-ar-lbd | 0.674 |
| Nr-ahr | 0.65 |
| Nr-aromatase | 0.951 |
| Nr-er | 0.832 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.939 |
| Sr-are | 0.811 |
| Sr-atad5 | 0.927 |
| Sr-hse | 0.575 |
| Sr-mmp | 0.876 |
| Sr-p53 | 0.903 |
| Vol | 426.229 |
| Dense | 0.983 |
| Flex | 0.138 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.679 |
| Synth | 3.445 |
| Fsp3 | 0.375 |
| Mce-18 | 92.182 |
| Natural product-likeness | -0.696 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |