| General Information | |
|---|---|
| ZINC ID | ZINC000299839124 |
| Molecular Weight (Da) | 461 |
| SMILES | CC(=O)N1CCC(Cn2c(CC(C)(C)C)nc3cc(S(=O)(=O)C4CN(C)C4)ccc32)CC1 |
| Molecular Formula | C24N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.704 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 2.809 |
| Activity (Ki) in nM | 56.234 |
| Polar Surface Area (PSA) | 83.89 |
| 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 | 0.38310077 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.59 |
| Xlogp3 | 2.75 |
| Wlogp | 3.29 |
| Mlogp | 2.43 |
| Silicos-it log p | 2.6 |
| Consensus log p | 2.93 |
| Esol log s | -4.17 |
| Esol solubility (mg/ml) | 3.08E-02 |
| Esol solubility (mol/l) | 6.69E-05 |
| Esol class | Moderately |
| Ali log s | -4.17 |
| Ali solubility (mg/ml) | 3.14E-02 |
| Ali solubility (mol/l) | 6.81E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.05 |
| Silicos-it solubility (mg/ml) | 4.12E-03 |
| Silicos-it solubility (mol/l) | 8.95E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.16 |
| 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 | 1 |
| Synthetic accessibility | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.345 |
| Logd | 1.967 |
| Logp | 2.501 |
| F (20%) | 0.019 |
| F (30%) | 0.005 |
| Mdck | 1.32E-05 |
| Ppb | 0.7524 |
| Vdss | 1.57 |
| Fu | 0.4557 |
| Cyp1a2-inh | 0.012 |
| Cyp1a2-sub | 0.102 |
| Cyp2c19-inh | 0.253 |
| Cyp2c19-sub | 0.897 |
| Cl | 3.321 |
| T12 | 0.213 |
| H-ht | 0.981 |
| Dili | 0.976 |
| Roa | 0.824 |
| Fdamdd | 0.934 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.368 |
| Bcf | 0.261 |
| Igc50 | 2.367 |
| Lc50 | 3.013 |
| Lc50dm | 3.502 |
| Nr-ar | 0.104 |
| Nr-ar-lbd | 0.032 |
| Nr-ahr | 0.039 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.144 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.396 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.026 |
| Sr-p53 | 0.01 |
| Vol | 465.119 |
| Dense | 0.99 |
| Flex | 23 |
| Nstereo | 0.304 |
| 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 | 0.686 |
| Fsp3 | 2.847 |
| Mce-18 | 0.667 |
| Natural product-likeness | 67.2 |
| Alarm nmr | -1.436 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |