| General Information | |
|---|---|
| ZINC ID | ZINC000028649186 |
| Molecular Weight (Da) | 500 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCc2ccc(OC)c(O)c2)c1 |
| Molecular Formula | C30N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.895 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 36 |
| LogP | 7.98 |
| Activity (Ki) in nM | 1659.587 |
| Polar Surface Area (PSA) | 88.02 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.077 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.57 |
| Ilogp | 5.46 |
| Xlogp3 | 8.1 |
| Wlogp | 6.89 |
| Mlogp | 3.95 |
| Silicos-it log p | 7.82 |
| Consensus log p | 6.45 |
| Esol log s | -6.97 |
| Esol solubility (mg/ml) | 0.0000538 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -9.8 |
| Ali solubility (mg/ml) | 7.83E-08 |
| Ali solubility (mol/l) | 1.57E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.91 |
| Silicos-it solubility (mg/ml) | 6.09E-08 |
| Silicos-it solubility (mol/l) | 1.22E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.6 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 4 |
| 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 | 3.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.51 |
| Logd | 4.537 |
| Logp | 7.291 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 1.55E-05 |
| Ppb | 0.9984 |
| Vdss | 1.136 |
| Fu | 0.0049 |
| Cyp1a2-inh | 0.349 |
| Cyp1a2-sub | 0.662 |
| Cyp2c19-inh | 0.848 |
| Cyp2c19-sub | 0.1 |
| Cl | 8.879 |
| T12 | 0.721 |
| H-ht | 0.139 |
| Dili | 0.049 |
| Roa | 0.039 |
| Fdamdd | 0.297 |
| Skinsen | 0.966 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.197 |
| Bcf | 1.175 |
| Igc50 | 5.617 |
| Lc50 | 4.836 |
| Lc50dm | 5.963 |
| Nr-ar | 0.441 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.792 |
| Nr-aromatase | 0.363 |
| Nr-er | 0.756 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.906 |
| Sr-are | 0.823 |
| Sr-atad5 | 0.242 |
| Sr-hse | 0.742 |
| Sr-mmp | 0.966 |
| Sr-p53 | 0.517 |
| Vol | 546.816 |
| Dense | 0.913 |
| Flex | 1.538 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 6 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.18 |
| Synth | 2.378 |
| Fsp3 | 0.567 |
| Mce-18 | 13 |
| Natural product-likeness | 0.083 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |