| General Information | |
|---|---|
| ZINC ID | ZINC000013781098 |
| Molecular Weight (Da) | 405 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CO)[C@@H]1CC[C@@H](CO)C[C@@H]21 |
| Molecular Formula | C25O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.217 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 5.658 |
| Activity (Ki) in nM | 1.413 |
| Polar Surface Area (PSA) | 69.92 |
| 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 | 0.671 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.76 |
| Ilogp | 4.36 |
| Xlogp3 | 5.99 |
| Wlogp | 5.28 |
| Mlogp | 3.61 |
| Silicos-it log p | 5.5 |
| Consensus log p | 4.95 |
| Esol log s | -5.75 |
| Esol solubility (mg/ml) | 0.000724 |
| Esol solubility (mol/l) | 0.00000179 |
| Esol class | Moderately |
| Ali log s | -7.24 |
| Ali solubility (mg/ml) | 0.0000235 |
| Ali solubility (mol/l) | 5.82E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6 |
| Silicos-it solubility (mg/ml) | 0.000406 |
| Silicos-it solubility (mol/l) | 0.000001 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.52 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 5.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.605 |
| Logd | 4.584 |
| Logp | 6.529 |
| F (20%) | 0.963 |
| F (30%) | 0.745 |
| Mdck | 1.77E-05 |
| Ppb | 0.9937 |
| Vdss | 2.546 |
| Fu | 0.0214 |
| Cyp1a2-inh | 0.192 |
| Cyp1a2-sub | 0.831 |
| Cyp2c19-inh | 0.253 |
| Cyp2c19-sub | 0.777 |
| Cl | 6.717 |
| T12 | 0.222 |
| H-ht | 0.647 |
| Dili | 0.165 |
| Roa | 0.066 |
| Fdamdd | 0.891 |
| Skinsen | 0.862 |
| Ec | 0.005 |
| Ei | 0.225 |
| Respiratory | 0.77 |
| Bcf | 2.155 |
| Igc50 | 5.335 |
| Lc50 | 5.908 |
| Lc50dm | 5.51 |
| Nr-ar | 0.098 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.217 |
| Nr-aromatase | 0.827 |
| Nr-er | 0.117 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.052 |
| Sr-are | 0.652 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.682 |
| Sr-mmp | 0.934 |
| Sr-p53 | 0.908 |
| Vol | 442.538 |
| Dense | 0.914 |
| Flex | 0.5 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.516 |
| Synth | 4.115 |
| Fsp3 | 0.76 |
| Mce-18 | 73 |
| Natural product-likeness | 1.685 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |