| General Information | |
|---|---|
| ZINC ID | ZINC000101206653 |
| Molecular Weight (Da) | 395 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(ccc(C[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)c1O)OC2(C)C |
| Molecular Formula | C27O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.986 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 6.761 |
| Activity (Ki) in nM | 48.9779 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 0.857 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 0 |
| Xlogp3 | 7.1 |
| Wlogp | 7.01 |
| Mlogp | 5.65 |
| Silicos-it log p | 6.4 |
| Consensus log p | 5.23 |
| Esol log s | -6.78 |
| Esol solubility (mg/ml) | 0.0000654 |
| Esol solubility (mol/l) | 0.00000016 |
| Esol class | Poorly sol |
| Ali log s | -7.54 |
| Ali solubility (mg/ml) | 0.0000114 |
| Ali solubility (mol/l) | 0.00000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.89 |
| Silicos-it solubility (mg/ml) | 0.0000508 |
| Silicos-it solubility (mol/l) | 0.00000012 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.67 |
| 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 | 5.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.632 |
| Logd | 5.411 |
| Logp | 8.458 |
| F (20%) | 0.991 |
| F (30%) | 0.976 |
| Mdck | - |
| Ppb | 98.16% |
| Vdss | 6.263 |
| Fu | 4.32% |
| Cyp1a2-inh | 0.1 |
| Cyp1a2-sub | 0.544 |
| Cyp2c19-inh | 0.483 |
| Cyp2c19-sub | 0.923 |
| Cl | 8.082 |
| T12 | 0.038 |
| H-ht | 0.894 |
| Dili | 0.051 |
| Roa | 0.274 |
| Fdamdd | 0.922 |
| Skinsen | 0.888 |
| Ec | 0.003 |
| Ei | 0.037 |
| Respiratory | 0.775 |
| Bcf | 3.021 |
| Igc50 | 5.034 |
| Lc50 | 6.423 |
| Lc50dm | 6.457 |
| Nr-ar | 0.149 |
| Nr-ar-lbd | 0.11 |
| Nr-ahr | 0.03 |
| Nr-aromatase | 0.729 |
| Nr-er | 0.353 |
| Nr-er-lbd | 0.724 |
| Nr-ppar-gamma | 0.897 |
| Sr-are | 0.659 |
| Sr-atad5 | 0.03 |
| Sr-hse | 0.26 |
| Sr-mmp | 0.954 |
| Sr-p53 | 0.86 |
| Vol | 439.8 |
| Dense | 0.897 |
| Flex | 0.083 |
| Nstereo | 5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.547 |
| Synth | 5.188 |
| Fsp3 | 0.704 |
| Mce-18 | 116.217 |
| Natural product-likeness | 2.237 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |