| General Information | |
|---|---|
| ZINC ID | ZINC000064539460 |
| Molecular Weight (Da) | 442 |
| SMILES | COc1cccc2c(C(=O)N3C[C@]4(C)CSCN4C[C@@H]3C)cn(CC3CCCCC3)c12 |
| Molecular Formula | C25N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.339 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 4.672 |
| Activity (Ki) in nM | 31.6228 |
| Polar Surface Area (PSA) | 63.01 |
| 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 | 0.694 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.19 |
| Xlogp3 | 4.75 |
| Wlogp | 4.08 |
| Mlogp | 3.19 |
| Silicos-it log p | 3.69 |
| Consensus log p | 3.98 |
| Esol log s | -5.46 |
| Esol solubility (mg/ml) | 0.00155 |
| Esol solubility (mol/l) | 0.0000035 |
| Esol class | Moderately |
| Ali log s | -5.8 |
| Ali solubility (mg/ml) | 0.000694 |
| Ali solubility (mol/l) | 0.00000157 |
| Ali class | Moderately |
| Silicos-it logsw | -5.24 |
| Silicos-it solubility (mg/ml) | 0.00257 |
| Silicos-it solubility (mol/l) | 0.00000582 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.62 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.507 |
| Logd | 4.089 |
| Logp | 5.456 |
| F (20%) | 0.354 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 92.95% |
| Vdss | 1.041 |
| Fu | 5.00% |
| Cyp1a2-inh | 0.297 |
| Cyp1a2-sub | 0.862 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.924 |
| Cl | 5.96 |
| T12 | 0.097 |
| H-ht | 0.984 |
| Dili | 0.914 |
| Roa | 0.216 |
| Fdamdd | 0.898 |
| Skinsen | 0.244 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.926 |
| Bcf | 1.196 |
| Igc50 | 4.292 |
| Lc50 | 4.988 |
| Lc50dm | 4.962 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.359 |
| Nr-aromatase | 0.411 |
| Nr-er | 0.143 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.655 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.295 |
| Sr-mmp | 0.492 |
| Sr-p53 | 0.04 |
| Vol | 454.071 |
| Dense | 0.972 |
| Flex | 0.185 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.68 |
| Synth | 3.909 |
| Fsp3 | 0.64 |
| Mce-18 | 100.39 |
| Natural product-likeness | -0.529 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |