| General Information | |
|---|---|
| ZINC ID | ZINC000002526886 |
| Molecular Weight (Da) | 298 |
| SMILES | CCCCCc1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C21O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.751 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 22 |
| LogP | 6.352 |
| Activity (Ki) in nM | 32.359 |
| Polar Surface Area (PSA) | 9.23 |
| 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 | 1.05238962 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.3 |
| Xlogp3 | 7.77 |
| Wlogp | 6.03 |
| Mlogp | 5.05 |
| Silicos-it log p | 5.89 |
| Consensus log p | 5.81 |
| Esol log s | -6.52 |
| Esol solubility (mg/ml) | 8.94E-05 |
| Esol solubility (mol/l) | 3.00E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.81 |
| Ali solubility (mg/ml) | 4.64E-06 |
| Ali solubility (mol/l) | 1.56E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.51 |
| Silicos-it solubility (mg/ml) | 9.16E-05 |
| Silicos-it solubility (mol/l) | 3.07E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.6 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.5 |
| Logd | 5.631 |
| Logp | 8.051 |
| F (20%) | 0.813 |
| F (30%) | 0.961 |
| Mdck | 1.22E-05 |
| Ppb | 0.9999 |
| Vdss | 4.175 |
| Fu | 0.0273 |
| Cyp1a2-inh | 0.27 |
| Cyp1a2-sub | 0.709 |
| Cyp2c19-inh | 0.722 |
| Cyp2c19-sub | 0.749 |
| Cl | 5 |
| T12 | 0.061 |
| H-ht | 0.954 |
| Dili | 0.269 |
| Roa | 0.067 |
| Fdamdd | 0.874 |
| Skinsen | 0.481 |
| Ec | 0.006 |
| Ei | 0.312 |
| Respiratory | 0.053 |
| Bcf | 3.339 |
| Igc50 | 5.092 |
| Lc50 | 6.266 |
| Lc50dm | 6.384 |
| Nr-ar | 0.251 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.108 |
| Nr-aromatase | 0.681 |
| Nr-er | 0.233 |
| Nr-er-lbd | 0.066 |
| Nr-ppar-gamma | 0.04 |
| Sr-are | 0.24 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.048 |
| Sr-mmp | 0.686 |
| Sr-p53 | 0.069 |
| Vol | 344.347 |
| Dense | 0.866 |
| Flex | 16 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.487 |
| Fsp3 | 3.287 |
| Mce-18 | 0.619 |
| Natural product-likeness | 59.294 |
| Alarm nmr | 1.818 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |