| General Information | |
|---|---|
| ZINC ID | ZINC000299827194 |
| Molecular Weight (Da) | 447 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NN2CCCCC2)c1 |
| Molecular Formula | C27N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.861 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 32 |
| LogP | 7.713 |
| Activity (Ki) in nM | 676.083 |
| Polar Surface Area (PSA) | 61.8 |
| 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 | 0.85236895 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 5.12 |
| Xlogp3 | 8.06 |
| Wlogp | 6.15 |
| Mlogp | 4.31 |
| Silicos-it log p | 6.72 |
| Consensus log p | 6.07 |
| Esol log s | -6.64 |
| Esol solubility (mg/ml) | 0.000103 |
| Esol solubility (mol/l) | 0.00000023 |
| Esol class | Poorly sol |
| Ali log s | -9.21 |
| Ali solubility (mg/ml) | 0.00000027 |
| Ali solubility (mol/l) | 6.13E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.22 |
| Silicos-it solubility (mg/ml) | 0.00000269 |
| Silicos-it solubility (mol/l) | 6.03E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.3 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| 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 | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.097 |
| Logd | 4.755 |
| Logp | 7.312 |
| F (20%) | 0.947 |
| F (30%) | 0.996 |
| Mdck | 1.41E-05 |
| Ppb | 0.9888 |
| Vdss | 0.988 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.111 |
| Cyp1a2-sub | 0.707 |
| Cyp2c19-inh | 0.613 |
| Cyp2c19-sub | 0.379 |
| Cl | 8.882 |
| T12 | 0.239 |
| H-ht | 0.225 |
| Dili | 0.043 |
| Roa | 0.089 |
| Fdamdd | 0.282 |
| Skinsen | 0.949 |
| Ec | 0.004 |
| Ei | 0.099 |
| Respiratory | 0.951 |
| Bcf | 1.131 |
| Igc50 | 5.429 |
| Lc50 | 4.551 |
| Lc50dm | 5.39 |
| Nr-ar | 0.251 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.792 |
| Nr-aromatase | 0.282 |
| Nr-er | 0.616 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.845 |
| Sr-are | 0.809 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.766 |
| Sr-mmp | 0.96 |
| Sr-p53 | 0.571 |
| Vol | 496.254 |
| Dense | 0.899 |
| Flex | 1.385 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.267 |
| Synth | 2.455 |
| Fsp3 | 0.741 |
| Mce-18 | 24.34 |
| Natural product-likeness | -0.095 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |