| General Information | |
|---|---|
| ZINC ID | ZINC000013606335 |
| Molecular Weight (Da) | 355 |
| SMILES | C=C1CC[C@@H]2[C@@H](C1)c1c(cc(CCCCC)c3c1OCCC3)OC2(C)C |
| Molecular Formula | C24O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.052 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 6.92 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 18.46 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.63111263 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 4.66 |
| Xlogp3 | 6.5 |
| Wlogp | 6.36 |
| Mlogp | 5.04 |
| Silicos-it log p | 6.96 |
| Consensus log p | 5.9 |
| Esol log s | -6.04 |
| Esol solubility (mg/ml) | 0.000323 |
| Esol solubility (mol/l) | 0.00000091 |
| Esol class | Poorly sol |
| Ali log s | -6.68 |
| Ali solubility (mg/ml) | 0.0000734 |
| Ali solubility (mol/l) | 0.0000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.3 |
| Silicos-it solubility (mg/ml) | 0.0000178 |
| Silicos-it solubility (mol/l) | 5.02E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.85 |
| 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 | 4.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.562 |
| Logd | 5.313 |
| Logp | 8.159 |
| F (20%) | 0.892 |
| F (30%) | 0.191 |
| Mdck | 1.49E-05 |
| Ppb | 0.9898 |
| Vdss | 3.1 |
| Fu | 0.0179 |
| Cyp1a2-inh | 0.162 |
| Cyp1a2-sub | 0.836 |
| Cyp2c19-inh | 0.445 |
| Cyp2c19-sub | 0.552 |
| Cl | 3.805 |
| T12 | 0.044 |
| H-ht | 0.955 |
| Dili | 0.413 |
| Roa | 0.353 |
| Fdamdd | 0.873 |
| Skinsen | 0.086 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.263 |
| Bcf | 2.87 |
| Igc50 | 5.169 |
| Lc50 | 6.797 |
| Lc50dm | 6.494 |
| Nr-ar | 0.061 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.753 |
| Nr-aromatase | 0.757 |
| Nr-er | 0.316 |
| Nr-er-lbd | 0.153 |
| Nr-ppar-gamma | 0.43 |
| Sr-are | 0.567 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.078 |
| Sr-mmp | 0.655 |
| Sr-p53 | 0.581 |
| Vol | 396.469 |
| Dense | 0.894 |
| Flex | 0.182 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.463 |
| Synth | 3.841 |
| Fsp3 | 0.667 |
| Mce-18 | 79.35 |
| Natural product-likeness | 2.044 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |