| General Information | |
|---|---|
| ZINC ID | ZINC000101261460 |
| Molecular Weight (Da) | 371 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c([C@@H]2C=C(C)[C@H]3C[C@H]2C3(C)C)c(O)c1 |
| Molecular Formula | C25O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.425 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 7.303 |
| Activity (Ki) in nM | 346.737 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 1.14368665 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 0 |
| Xlogp3 | 7.97 |
| Wlogp | 7.05 |
| Mlogp | 5.25 |
| Silicos-it log p | 6.44 |
| Consensus log p | 5.34 |
| Esol log s | -6.86 |
| Esol solubility (mg/ml) | 0.000051 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -8.67 |
| Ali solubility (mg/ml) | 0.00000079 |
| Ali solubility (mol/l) | 2.13E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.58 |
| Silicos-it solubility (mg/ml) | 0.0000984 |
| Silicos-it solubility (mol/l) | 0.00000026 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.9 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.259 |
| Logd | 5.486 |
| Logp | 8.355 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.08% |
| Vdss | 7.322 |
| Fu | 2.28% |
| Cyp1a2-inh | 0.167 |
| Cyp1a2-sub | 0.9 |
| Cyp2c19-inh | 0.852 |
| Cyp2c19-sub | 0.873 |
| Cl | 5.511 |
| T12 | 0.035 |
| H-ht | 0.231 |
| Dili | 0.061 |
| Roa | 0.501 |
| Fdamdd | 0.977 |
| Skinsen | 0.893 |
| Ec | 0.076 |
| Ei | 0.91 |
| Respiratory | 0.871 |
| Bcf | 1.776 |
| Igc50 | 5.711 |
| Lc50 | 7.343 |
| Lc50dm | 7.104 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.022 |
| Nr-aromatase | 0.794 |
| Nr-er | 0.832 |
| Nr-er-lbd | 0.971 |
| Nr-ppar-gamma | 0.834 |
| Sr-are | 0.761 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.726 |
| Sr-mmp | 0.993 |
| Sr-p53 | 0.492 |
| Vol | 422.321 |
| Dense | 0.877 |
| Flex | 0.5 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.399 |
| Synth | 4.585 |
| Fsp3 | 0.68 |
| Mce-18 | 74.476 |
| Natural product-likeness | 1.544 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |