| General Information | |
|---|---|
| ZINC ID | ZINC000036294640 |
| Molecular Weight (Da) | 397 |
| SMILES | CCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1 |
| Molecular Formula | C27O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.071 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 7.996 |
| Activity (Ki) in nM | 52.481 |
| 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 | 0.945 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 5.02 |
| Xlogp3 | 10.23 |
| Wlogp | 7.79 |
| Mlogp | 5.65 |
| Silicos-it log p | 7.45 |
| Consensus log p | 7.23 |
| Esol log s | -8.43 |
| Esol solubility (mg/ml) | 0.00000146 |
| Esol solubility (mol/l) | 3.67E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.79 |
| Ali solubility (mg/ml) | 6.50E-09 |
| Ali solubility (mol/l) | 1.64E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -7.78 |
| Silicos-it solubility (mg/ml) | 0.00000658 |
| Silicos-it solubility (mol/l) | 1.66E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -1.46 |
| 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 | 4.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.548 |
| Logd | 6.021 |
| Logp | 9.598 |
| F (20%) | 0.999 |
| F (30%) | 0.996 |
| Mdck | 8.55E-06 |
| Ppb | 0.9949 |
| Vdss | 6.611 |
| Fu | 0.0248 |
| Cyp1a2-inh | 0.092 |
| Cyp1a2-sub | 0.622 |
| Cyp2c19-inh | 0.621 |
| Cyp2c19-sub | 0.827 |
| Cl | 3.441 |
| T12 | 0.033 |
| H-ht | 0.793 |
| Dili | 0.03 |
| Roa | 0.255 |
| Fdamdd | 0.94 |
| Skinsen | 0.115 |
| Ec | 0.003 |
| Ei | 0.24 |
| Respiratory | 0.869 |
| Bcf | 2.266 |
| Igc50 | 5.352 |
| Lc50 | 6.377 |
| Lc50dm | 6.359 |
| Nr-ar | 0.198 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.424 |
| Nr-aromatase | 0.799 |
| Nr-er | 0.305 |
| Nr-er-lbd | 0.392 |
| Nr-ppar-gamma | 0.685 |
| Sr-are | 0.777 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.149 |
| Sr-mmp | 0.962 |
| Sr-p53 | 0.57 |
| Vol | 448.357 |
| Dense | 0.884 |
| Flex | 0.35 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.376 |
| Synth | 3.72 |
| Fsp3 | 0.704 |
| Mce-18 | 84.783 |
| Natural product-likeness | 2.074 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |