| General Information | |
|---|---|
| ZINC ID | VCE-004.3 |
| Molecular Weight (Da) | 413 |
| SMILES | CCCCCNC1=C(CCCCC)C(=O)C(=O)C(=C1O)[C@@H]1C=C(C)CC[C@H]1C(=C)C |
| Molecular Formula | C25H36O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.75 |
| HBA | 4 |
| HBD | 4 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 30 |
| LogP | 6.11 |
| Activity (Ki) in nM | 2454.71 |
| Polar Surface Area (PSA) | 66.4 |
| 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 | 0.93227058 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.36 |
| Xlogp3 | 6.55 |
| Wlogp | 6.11 |
| Mlogp | 3.02 |
| Silicos-it log p | 6.33 |
| Consensus log p | 5.27 |
| Esol log s | -5.8 |
| Esol solubility (mg/ml) | 0.000648 |
| Esol solubility (mol/l) | 0.00000157 |
| Esol class | Moderately |
| Ali log s | -7.74 |
| Ali solubility (mg/ml) | 0.00000748 |
| Ali solubility (mol/l) | 1.81E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.84 |
| Silicos-it solubility (mg/ml) | 0.0000595 |
| Silicos-it solubility (mol/l) | 0.00000014 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.17 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.85 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 3 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.934 |
| Logd | 4.695 |
| Logp | 7.649 |
| F (20%) | 0.997 |
| F (30%) | 0.997 |
| Mdck | - |
| Ppb | 101.21% |
| Vdss | 4.248 |
| Fu | 1.53% |
| Cyp1a2-inh | 0.571 |
| Cyp1a2-sub | 0.785 |
| Cyp2c19-inh | 0.675 |
| Cyp2c19-sub | 0.304 |
| Cl | 2.599 |
| T12 | 0.143 |
| H-ht | 0.083 |
| Dili | 0.266 |
| Roa | 0.198 |
| Fdamdd | 0.05 |
| Skinsen | 0.931 |
| Ec | 0.003 |
| Ei | 0.495 |
| Respiratory | 0.565 |
| Bcf | 1.502 |
| Igc50 | 5.256 |
| Lc50 | 5.811 |
| Lc50dm | 6.255 |
| Nr-ar | 0.047 |
| Nr-ar-lbd | 0.218 |
| Nr-ahr | 0.946 |
| Nr-aromatase | 0.696 |
| Nr-er | 0.532 |
| Nr-er-lbd | 0.446 |
| Nr-ppar-gamma | 0.892 |
| Sr-are | 0.844 |
| Sr-atad5 | 0.134 |
| Sr-hse | 0.864 |
| Sr-mmp | 0.936 |
| Sr-p53 | 0.954 |
| Vol | 462.688 |
| Dense | 0.893 |
| Flex | 0.917 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 1 |
| Skin sensitization | 12 |
| Acute aquatic toxicity | - |
| Toxicophores | 9 |
| Qed | 0.178 |
| Synth | 2.766 |
| Fsp3 | 0.538 |
| Mce-18 | 16 |
| Natural product-likeness | 0.31 |
| Alarm nmr | 7 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |