| General Information | |
|---|---|
| ZINC ID | ZINC000101500778 |
| Molecular Weight (Da) | 389 |
| SMILES | CCCNC(=O)c1c(NC(=O)C23C[C@@H]4CC2C[C@H](C4)C3)sc2c1CCOC2 |
| Molecular Formula | C21N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.938 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 3.063 |
| Activity (Ki) in nM | 1.95 |
| Polar Surface Area (PSA) | 95.67 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.7779352 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.71 |
| Ilogp | 0 |
| Xlogp3 | 4.29 |
| Wlogp | 3.38 |
| Mlogp | 2.85 |
| Silicos-it log p | 2.42 |
| Consensus log p | 2.73 |
| Esol log s | -5.09 |
| Esol solubility (mg/ml) | 0.00334 |
| Esol solubility (mol/l) | 0.0000081 |
| Esol class | Moderately |
| Ali log s | -5.39 |
| Ali solubility (mg/ml) | 0.00168 |
| Ali solubility (mol/l) | 0.00000407 |
| Ali class | Moderately |
| Silicos-it logsw | -5.17 |
| Silicos-it solubility (mg/ml) | 0.00281 |
| Silicos-it solubility (mol/l) | 0.00000682 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| 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 | 4.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.114 |
| Logd | 4.176 |
| Logp | 4.348 |
| F (20%) | 0.012 |
| F (30%) | 0.014 |
| Mdck | 4.09E-05 |
| Ppb | 0.9545 |
| Vdss | 0.923 |
| Fu | 0.0378 |
| Cyp1a2-inh | 0.53 |
| Cyp1a2-sub | 0.445 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.704 |
| Cl | 3.29 |
| T12 | 0.068 |
| H-ht | 0.808 |
| Dili | 0.118 |
| Roa | 0.884 |
| Fdamdd | 0.938 |
| Skinsen | 0.191 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.704 |
| Bcf | 0.553 |
| Igc50 | 2.739 |
| Lc50 | 3.135 |
| Lc50dm | 3.958 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.083 |
| Nr-ahr | 0.859 |
| Nr-aromatase | 0.263 |
| Nr-er | 0.863 |
| Nr-er-lbd | 0.685 |
| Nr-ppar-gamma | 0.898 |
| Sr-are | 0.465 |
| Sr-atad5 | 0.057 |
| Sr-hse | 0.179 |
| Sr-mmp | 0.436 |
| Sr-p53 | 0.629 |
| Vol | 385.317 |
| Dense | 1.007 |
| Flex | 0.304 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.808 |
| Synth | 4.688 |
| Fsp3 | 0.714 |
| Mce-18 | 99 |
| Natural product-likeness | -0.957 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |