| General Information | |
|---|---|
| ZINC ID | HU-243 |
| Molecular Weight (Da) | 388 |
| SMILES | CCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@]([3H])(CO)C(C1)[3H])(C)C)(C)C |
| Molecular Formula | C25H38O3T2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.66 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.3 |
| Activity (Ki) in nM | 0.0398 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 0.65518719 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.76 |
| Ilogp | 4.65 |
| Xlogp3 | 8.05 |
| Wlogp | 6.3 |
| Mlogp | 4.46 |
| Silicos-it log p | 6.1 |
| Consensus log p | 5.91 |
| Esol log s | -7.04 |
| Esol solubility (mg/ml) | 0.0000356 |
| Esol solubility (mol/l) | 9.07E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.95 |
| Ali solubility (mg/ml) | 0.00000044 |
| Ali solubility (mol/l) | 1.13E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.57 |
| Silicos-it solubility (mg/ml) | 0.000106 |
| Silicos-it solubility (mol/l) | 0.00000027 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.98 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.761 |
| Logd | 4.973 |
| Logp | 7.698 |
| F (20%) | 0.989 |
| F (30%) | 0.992 |
| Mdck | - |
| Ppb | 100.15% |
| Vdss | 4.773 |
| Fu | 2.38% |
| Cyp1a2-inh | 0.18 |
| Cyp1a2-sub | 0.921 |
| Cyp2c19-inh | 0.759 |
| Cyp2c19-sub | 0.88 |
| Cl | 3.595 |
| T12 | 0.083 |
| H-ht | 0.831 |
| Dili | 0.174 |
| Roa | 0.279 |
| Fdamdd | 0.941 |
| Skinsen | 0.536 |
| Ec | 0.014 |
| Ei | 0.414 |
| Respiratory | 0.914 |
| Bcf | 2.285 |
| Igc50 | 5.451 |
| Lc50 | 6.285 |
| Lc50dm | 6.124 |
| Nr-ar | 0.04 |
| Nr-ar-lbd | 0.066 |
| Nr-ahr | 0.159 |
| Nr-aromatase | 0.882 |
| Nr-er | 0.518 |
| Nr-er-lbd | 0.812 |
| Nr-ppar-gamma | 0.96 |
| Sr-are | 0.917 |
| Sr-atad5 | 0.207 |
| Sr-hse | 0.983 |
| Sr-mmp | 0.987 |
| Sr-p53 | 0.978 |
| Vol | 433.748 |
| Dense | 0.904 |
| Flex | 0.438 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.535 |
| Synth | 4.925 |
| Fsp3 | 0.76 |
| Mce-18 | 82.955 |
| Natural product-likeness | 1.33 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |