| General Information | |
|---|---|
| ZINC ID | ZINC000299831559 |
| Molecular Weight (Da) | 452 |
| SMILES | CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NC(CO)CO)c1 |
| Molecular Formula | C26N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.803 |
| HBA | 5 |
| HBD | 4 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 32 |
| LogP | 5.632 |
| Activity (Ki) in nM | 812.831 |
| Polar Surface Area (PSA) | 99.02 |
| 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 | 0.76188039 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 4.29 |
| Xlogp3 | 6.02 |
| Wlogp | 4.83 |
| Mlogp | 2.88 |
| Silicos-it log p | 6.17 |
| Consensus log p | 4.84 |
| Esol log s | -5.32 |
| Esol solubility (mg/ml) | 0.00217 |
| Esol solubility (mol/l) | 0.00000481 |
| Esol class | Moderately |
| Ali log s | -7.88 |
| Ali solubility (mg/ml) | 0.00000599 |
| Ali solubility (mol/l) | 1.33E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 0.0000277 |
| Silicos-it solubility (mol/l) | 6.12E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.78 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.622 |
| Logd | 4.164 |
| Logp | 5.532 |
| F (20%) | 0.998 |
| F (30%) | 0.878 |
| Mdck | 2.51E-05 |
| Ppb | 0.95 |
| Vdss | 0.685 |
| Fu | 0.0401 |
| Cyp1a2-inh | 0.241 |
| Cyp1a2-sub | 0.36 |
| Cyp2c19-inh | 0.485 |
| Cyp2c19-sub | 0.209 |
| Cl | 8.876 |
| T12 | 0.561 |
| H-ht | 0.106 |
| Dili | 0.026 |
| Roa | 0.016 |
| Fdamdd | 0.053 |
| Skinsen | 0.928 |
| Ec | 0.003 |
| Ei | 0.061 |
| Respiratory | 0.032 |
| Bcf | 0.649 |
| Igc50 | 5.097 |
| Lc50 | 4.498 |
| Lc50dm | 4.537 |
| Nr-ar | 0.315 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.074 |
| Nr-aromatase | 0.664 |
| Nr-er | 0.462 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.073 |
| Sr-are | 0.572 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.763 |
| Sr-mmp | 0.95 |
| Sr-p53 | 0.675 |
| Vol | 494.098 |
| Dense | 0.913 |
| Flex | 2.714 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.24 |
| Synth | 2.612 |
| Fsp3 | 0.731 |
| Mce-18 | 11 |
| Natural product-likeness | 0.169 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |