| General Information | |
|---|---|
| ZINC ID | ZINC000084596622 |
| Molecular Weight (Da) | 563 |
| SMILES | CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(NS(C)(=O)=O)CC1 |
| Molecular Formula | C29N4O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 152.176 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 39 |
| LogP | 3.717 |
| Activity (Ki) in nM | 38.9045 |
| Polar Surface Area (PSA) | 125.96 |
| 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 | 0.504 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.76 |
| Ilogp | 3.15 |
| Xlogp3 | 4.41 |
| Wlogp | 3.84 |
| Mlogp | 2.15 |
| Silicos-it log p | 3.03 |
| Consensus log p | 3.31 |
| Esol log s | -5.63 |
| Esol solubility (mg/ml) | 0.00133 |
| Esol solubility (mol/l) | 0.00000236 |
| Esol class | Moderately |
| Ali log s | -6.77 |
| Ali solubility (mg/ml) | 0.000095 |
| Ali solubility (mol/l) | 0.00000016 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.99 |
| Silicos-it solubility (mg/ml) | 0.000573 |
| Silicos-it solubility (mol/l) | 0.00000102 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.6 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3 |
| Synthetic accessibility | 4.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.397 |
| Logd | 3.229 |
| Logp | 3.892 |
| F (20%) | 0.998 |
| F (30%) | 0.991 |
| Mdck | - |
| Ppb | 91.26% |
| Vdss | 0.468 |
| Fu | 3.29% |
| Cyp1a2-inh | 0.051 |
| Cyp1a2-sub | 0.447 |
| Cyp2c19-inh | 0.666 |
| Cyp2c19-sub | 0.787 |
| Cl | 3.283 |
| T12 | 0.048 |
| H-ht | 0.967 |
| Dili | 0.597 |
| Roa | 0.832 |
| Fdamdd | 0.947 |
| Skinsen | 0.15 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.139 |
| Bcf | 0.938 |
| Igc50 | 4.41 |
| Lc50 | 4.298 |
| Lc50dm | 4.53 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.1 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.139 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.138 |
| Sr-are | 0.725 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.095 |
| Sr-mmp | 0.283 |
| Sr-p53 | 0.023 |
| Vol | 569.179 |
| Dense | 0.988 |
| Flex | 0.3 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.53 |
| Synth | 2.967 |
| Fsp3 | 0.759 |
| Mce-18 | 74.667 |
| Natural product-likeness | -1.337 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |