| General Information | |
|---|---|
| ZINC ID | ZINC000082155094 |
| Molecular Weight (Da) | 432 |
| SMILES | CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CC4CC4)ccc32)CC1 |
| Molecular Formula | C23N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.06 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 3.608 |
| Activity (Ki) in nM | 8.128 |
| Polar Surface Area (PSA) | 80.65 |
| 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 | 0.57627761 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.28 |
| Xlogp3 | 3.31 |
| Wlogp | 4.41 |
| Mlogp | 3.02 |
| Silicos-it log p | 3.35 |
| Consensus log p | 3.48 |
| Esol log s | -4.36 |
| Esol solubility (mg/ml) | 1.88E-02 |
| Esol solubility (mol/l) | 4.35E-05 |
| Esol class | Moderately |
| Ali log s | -4.68 |
| Ali solubility (mg/ml) | 9.02E-03 |
| Ali solubility (mol/l) | 2.09E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.35 |
| Silicos-it solubility (mg/ml) | 1.91E-03 |
| Silicos-it solubility (mol/l) | 4.44E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.58 |
| 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 | 1 |
| Synthetic accessibility | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.251 |
| Logd | 2.678 |
| Logp | 2.963 |
| F (20%) | 0.017 |
| F (30%) | 0.166 |
| Mdck | 2.11E-05 |
| Ppb | 0.8805 |
| Vdss | 0.963 |
| Fu | 0.1198 |
| Cyp1a2-inh | 0.087 |
| Cyp1a2-sub | 0.614 |
| Cyp2c19-inh | 0.735 |
| Cyp2c19-sub | 0.685 |
| Cl | 2.298 |
| T12 | 0.057 |
| H-ht | 0.948 |
| Dili | 0.622 |
| Roa | 0.838 |
| Fdamdd | 0.893 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.801 |
| Bcf | 1.268 |
| Igc50 | 3.367 |
| Lc50 | 4.069 |
| Lc50dm | 3.931 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.061 |
| Nr-aromatase | 0.277 |
| Nr-er | 0.214 |
| Nr-er-lbd | 0.101 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.708 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.213 |
| Sr-mmp | 0.417 |
| Sr-p53 | 0.055 |
| Vol | 436.826 |
| Dense | 0.987 |
| Flex | 22 |
| Nstereo | 0.318 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.722 |
| Fsp3 | 2.64 |
| Mce-18 | 0.652 |
| Natural product-likeness | 65.368 |
| Alarm nmr | -1.538 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |