| General Information | |
|---|---|
| ZINC ID | ZINC000013676005 |
| Molecular Weight (Da) | 456 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)Nc2ccc(O)cc2)c1 |
| Molecular Formula | C28N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.597 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 33 |
| LogP | 7.989 |
| Activity (Ki) in nM | 1412.538 |
| Polar Surface Area (PSA) | 78.79 |
| 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 | 0.942 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.88 |
| Xlogp3 | 8.19 |
| Wlogp | 7.17 |
| Mlogp | 4.38 |
| Silicos-it log p | 7.29 |
| Consensus log p | 6.38 |
| Esol log s | -6.91 |
| Esol solubility (mg/ml) | 0.0000566 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -9.7 |
| Ali solubility (mg/ml) | 0.00000009 |
| Ali solubility (mol/l) | 1.97E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.43 |
| Silicos-it solubility (mg/ml) | 0.00000017 |
| Silicos-it solubility (mol/l) | 3.72E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.26 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.118 |
| Logd | 4.718 |
| Logp | 7.592 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 1.84E-05 |
| Ppb | 0.9971 |
| Vdss | 1.977 |
| Fu | 0.0051 |
| Cyp1a2-inh | 0.29 |
| Cyp1a2-sub | 0.191 |
| Cyp2c19-inh | 0.832 |
| Cyp2c19-sub | 0.064 |
| Cl | 9.336 |
| T12 | 0.612 |
| H-ht | 0.08 |
| Dili | 0.189 |
| Roa | 0.116 |
| Fdamdd | 0.324 |
| Skinsen | 0.967 |
| Ec | 0.004 |
| Ei | 0.776 |
| Respiratory | 0.262 |
| Bcf | 1.473 |
| Igc50 | 5.699 |
| Lc50 | 4.563 |
| Lc50dm | 5.685 |
| Nr-ar | 0.103 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.924 |
| Nr-aromatase | 0.534 |
| Nr-er | 0.964 |
| Nr-er-lbd | 0.778 |
| Nr-ppar-gamma | 0.962 |
| Sr-are | 0.91 |
| Sr-atad5 | 0.439 |
| Sr-hse | 0.828 |
| Sr-mmp | 0.989 |
| Sr-p53 | 0.883 |
| Vol | 503.434 |
| Dense | 0.904 |
| Flex | 1.385 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 6 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 0.172 |
| Synth | 2.222 |
| Fsp3 | 0.536 |
| Mce-18 | 12 |
| Natural product-likeness | -0.104 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |