| General Information | |
|---|---|
| ZINC ID | ZINC000084632070 |
| Molecular Weight (Da) | 465 |
| SMILES | O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2 |
| Molecular Formula | C28N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.669 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 6.196 |
| Activity (Ki) in nM | 33.113 |
| Polar Surface Area (PSA) | 88.4 |
| 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 | 1.04748868 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.54 |
| Ilogp | 3.1 |
| Xlogp3 | 6.22 |
| Wlogp | 4.51 |
| Mlogp | 3.84 |
| Silicos-it log p | 5 |
| Consensus log p | 4.53 |
| Esol log s | -6.37 |
| Esol solubility (mg/ml) | 0.000197 |
| Esol solubility (mol/l) | 0.00000042 |
| Esol class | Poorly sol |
| Ali log s | -7.86 |
| Ali solubility (mg/ml) | 0.00000638 |
| Ali solubility (mol/l) | 1.37E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.82 |
| Silicos-it solubility (mg/ml) | 0.0000705 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.72 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.114 |
| Logd | 3.454 |
| Logp | 5.862 |
| F (20%) | 0.917 |
| F (30%) | 0.999 |
| Mdck | 2.80E-05 |
| Ppb | 0.9827 |
| Vdss | 0.431 |
| Fu | 0.0028 |
| Cyp1a2-inh | 0.228 |
| Cyp1a2-sub | 0.142 |
| Cyp2c19-inh | 0.654 |
| Cyp2c19-sub | 0.079 |
| Cl | 2.225 |
| T12 | 0.256 |
| H-ht | 0.961 |
| Dili | 0.61 |
| Roa | 0.925 |
| Fdamdd | 0.862 |
| Skinsen | 0.231 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.132 |
| Bcf | 0.923 |
| Igc50 | 5.045 |
| Lc50 | 3.481 |
| Lc50dm | 4.631 |
| Nr-ar | 0.119 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.171 |
| Nr-aromatase | 0.749 |
| Nr-er | 0.288 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.98 |
| Sr-are | 0.313 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.378 |
| Sr-mmp | 0.418 |
| Sr-p53 | 0.477 |
| Vol | 494.681 |
| Dense | 0.939 |
| Flex | 0.286 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.631 |
| Synth | 2.862 |
| Fsp3 | 0.536 |
| Mce-18 | 78.279 |
| Natural product-likeness | -0.586 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |