| General Information | |
|---|---|
| ZINC ID | ZINC000013781103 |
| Molecular Weight (Da) | 417 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCC)[C@@H]1CC[C@@H](CO)C[C@@H]21 |
| Molecular Formula | C27O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.798 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 7.526 |
| Activity (Ki) in nM | 14.4544 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 0.733 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.78 |
| Ilogp | 5.03 |
| Xlogp3 | 7.92 |
| Wlogp | 7.08 |
| Mlogp | 4.86 |
| Silicos-it log p | 6.92 |
| Consensus log p | 6.36 |
| Esol log s | -6.97 |
| Esol solubility (mg/ml) | 0.000045 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -8.81 |
| Ali solubility (mg/ml) | 0.00000064 |
| Ali solubility (mol/l) | 1.54E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.35 |
| Silicos-it solubility (mg/ml) | 0.0000184 |
| Silicos-it solubility (mol/l) | 4.43E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.22 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.044 |
| Logd | 5.723 |
| Logp | 8.584 |
| F (20%) | 0.96 |
| F (30%) | 0.951 |
| Mdck | - |
| Ppb | 99.31% |
| Vdss | 3.497 |
| Fu | 2.12% |
| Cyp1a2-inh | 0.126 |
| Cyp1a2-sub | 0.844 |
| Cyp2c19-inh | 0.464 |
| Cyp2c19-sub | 0.932 |
| Cl | 5.31 |
| T12 | 0.1 |
| H-ht | 0.587 |
| Dili | 0.05 |
| Roa | 0.125 |
| Fdamdd | 0.924 |
| Skinsen | 0.927 |
| Ec | 0.007 |
| Ei | 0.305 |
| Respiratory | 0.73 |
| Bcf | 1.907 |
| Igc50 | 5.509 |
| Lc50 | 5.369 |
| Lc50dm | 5.854 |
| Nr-ar | 0.208 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.057 |
| Nr-aromatase | 0.793 |
| Nr-er | 0.196 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.582 |
| Sr-are | 0.572 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.13 |
| Sr-mmp | 0.963 |
| Sr-p53 | 0.702 |
| Vol | 468.34 |
| Dense | 0.889 |
| Flex | 0.562 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.423 |
| Synth | 4.117 |
| Fsp3 | 0.778 |
| Mce-18 | 72.417 |
| Natural product-likeness | 1.564 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |