| General Information | |
|---|---|
| ZINC ID | ZINC000072109776 |
| Molecular Weight (Da) | 459 |
| SMILES | C#CCCCC(=O)OC[C@@H](CO)OCCCC/C=CC/C=CC/C=CC/C=CCCCCC |
| Molecular Formula | C29O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.354 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 33 |
| LogP | 8.449 |
| Activity (Ki) in nM | 85.114 |
| Polar Surface Area (PSA) | 55.76 |
| 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 | 0.88 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.82 |
| Xlogp3 | 8 |
| Wlogp | 6.94 |
| Mlogp | 6.19 |
| Silicos-it log p | 5.73 |
| Consensus log p | 6.36 |
| Esol log s | -8.15 |
| Esol solubility (mg/ml) | 0.00000351 |
| Esol solubility (mol/l) | 0 |
| Esol class | Poorly sol |
| Ali log s | -9.14 |
| Ali solubility (mg/ml) | 0.00000036 |
| Ali solubility (mol/l) | 7.20E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.12 |
| Silicos-it solubility (mg/ml) | 0.00000037 |
| Silicos-it solubility (mol/l) | 7.50E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.68 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.08 |
| Logd | 3.545 |
| Logp | 3.476 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 9.87E-05 |
| Ppb | 0.9936 |
| Vdss | 1.416 |
| Fu | 0.022 |
| Cyp1a2-inh | 0.217 |
| Cyp1a2-sub | 0.709 |
| Cyp2c19-inh | 0.299 |
| Cyp2c19-sub | 0.183 |
| Cl | 3.414 |
| T12 | 0.953 |
| H-ht | 0.426 |
| Dili | 0.013 |
| Roa | 0.003 |
| Fdamdd | 0.807 |
| Skinsen | 0.974 |
| Ec | 0.003 |
| Ei | 0.037 |
| Respiratory | 0.62 |
| Bcf | 1.157 |
| Igc50 | 5.373 |
| Lc50 | 2.316 |
| Lc50dm | 4.477 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.001 |
| Nr-aromatase | 0.752 |
| Nr-er | 0.135 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.243 |
| Sr-are | 0.883 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.968 |
| Sr-mmp | 0.454 |
| Sr-p53 | 0.399 |
| Vol | 526.846 |
| Dense | 0.87 |
| Flex | 3.833 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.083 |
| Synth | 3.663 |
| Fsp3 | 0.621 |
| Mce-18 | 2 |
| Natural product-likeness | 1 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |