| General Information | |
|---|---|
| ZINC ID | ZINC000036479450 |
| Molecular Weight (Da) | 424 |
| SMILES | C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN([C@H]1CCSC1)CC2 |
| Molecular Formula | C25N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.524 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 4.116 |
| Activity (Ki) in nM | 5.0119 |
| Polar Surface Area (PSA) | 53.78 |
| 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 | 0.682 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.56 |
| Ilogp | 4.17 |
| Xlogp3 | 4.24 |
| Wlogp | 3.65 |
| Mlogp | 3.67 |
| Silicos-it log p | 4.46 |
| Consensus log p | 4.04 |
| Esol log s | -5.03 |
| Esol solubility (mg/ml) | 0.00396 |
| Esol solubility (mol/l) | 0.00000934 |
| Esol class | Moderately |
| Ali log s | -5.08 |
| Ali solubility (mg/ml) | 0.00352 |
| Ali solubility (mol/l) | 0.00000831 |
| Ali class | Moderately |
| Silicos-it logsw | -5.2 |
| Silicos-it solubility (mg/ml) | 0.0027 |
| Silicos-it solubility (mol/l) | 0.00000638 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.87 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.69 |
| Logd | 3.563 |
| Logp | 3.961 |
| F (20%) | 0.025 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 82.06% |
| Vdss | 2.268 |
| Fu | 12.95% |
| Cyp1a2-inh | 0.293 |
| Cyp1a2-sub | 0.9 |
| Cyp2c19-inh | 0.679 |
| Cyp2c19-sub | 0.728 |
| Cl | 5.466 |
| T12 | 0.204 |
| H-ht | 0.969 |
| Dili | 0.816 |
| Roa | 0.556 |
| Fdamdd | 0.907 |
| Skinsen | 0.745 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.723 |
| Bcf | 1.991 |
| Igc50 | 4.019 |
| Lc50 | 5.024 |
| Lc50dm | 4.703 |
| Nr-ar | 0.199 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.758 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.527 |
| Nr-er-lbd | 0.739 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.441 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.042 |
| Sr-mmp | 0.033 |
| Sr-p53 | 0.121 |
| Vol | 442.645 |
| Dense | 0.956 |
| Flex | 0.179 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.675 |
| Synth | 3.282 |
| Fsp3 | 0.56 |
| Mce-18 | 94 |
| Natural product-likeness | -1.121 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |