| General Information | |
|---|---|
| ZINC ID | ZINC000084633851 |
| Molecular Weight (Da) | 488 |
| SMILES | CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCCCCCO |
| Molecular Formula | C28N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.884 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 35 |
| LogP | 5.115 |
| Activity (Ki) in nM | 1.202 |
| Polar Surface Area (PSA) | 100.43 |
| 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 | 0.519 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.75 |
| Ilogp | 4.31 |
| Xlogp3 | 4.96 |
| Wlogp | 3.87 |
| Mlogp | 2.87 |
| Silicos-it log p | 5.04 |
| Consensus log p | 4.21 |
| Esol log s | -5.32 |
| Esol solubility (mg/ml) | 0.00232 |
| Esol solubility (mol/l) | 0.00000475 |
| Esol class | Moderately |
| Ali log s | -6.81 |
| Ali solubility (mg/ml) | 0.000076 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.72 |
| Silicos-it solubility (mg/ml) | 0.0000923 |
| Silicos-it solubility (mol/l) | 0.00000018 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.75 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| 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 | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.911 |
| Logd | 3.788 |
| Logp | 4.551 |
| F (20%) | 0.993 |
| F (30%) | 0.998 |
| Mdck | 1.98E-05 |
| Ppb | 0.9475 |
| Vdss | 0.822 |
| Fu | 0.0145 |
| Cyp1a2-inh | 0.124 |
| Cyp1a2-sub | 0.632 |
| Cyp2c19-inh | 0.769 |
| Cyp2c19-sub | 0.206 |
| Cl | 3.648 |
| T12 | 0.182 |
| H-ht | 0.906 |
| Dili | 0.335 |
| Roa | 0.491 |
| Fdamdd | 0.856 |
| Skinsen | 0.357 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.321 |
| Bcf | 0.938 |
| Igc50 | 4.922 |
| Lc50 | 3.93 |
| Lc50dm | 4.347 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.248 |
| Nr-aromatase | 0.733 |
| Nr-er | 0.339 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.139 |
| Sr-are | 0.555 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.547 |
| Sr-mmp | 0.591 |
| Sr-p53 | 0.648 |
| Vol | 522.144 |
| Dense | 0.933 |
| Flex | 0.545 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.436 |
| Synth | 2.786 |
| Fsp3 | 0.75 |
| Mce-18 | 49.796 |
| Natural product-likeness | -0.785 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |