| General Information | |
|---|---|
| ZINC ID | ZINC000028571872 |
| Molecular Weight (Da) | 348 |
| SMILES | CCc1ccc(-c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1 |
| Molecular Formula | C24O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.779 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 6.234 |
| Activity (Ki) in nM | 51.286 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.83969187 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.9 |
| Xlogp3 | 7.41 |
| Wlogp | 6.23 |
| Mlogp | 4.79 |
| Silicos-it log p | 5.87 |
| Consensus log p | 5.64 |
| Esol log s | -6.88 |
| Esol solubility (mg/ml) | 0.0000461 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -7.86 |
| Ali solubility (mg/ml) | 0.00000482 |
| Ali solubility (mol/l) | 1.38E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 0.0000214 |
| Silicos-it solubility (mol/l) | 6.14E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.16 |
| 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 | 1 |
| Synthetic accessibility | 4.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.197 |
| Logd | 5.252 |
| Logp | 7.827 |
| F (20%) | 0.956 |
| F (30%) | 0.966 |
| Mdck | 1.47E-05 |
| Ppb | 1.005 |
| Vdss | 2.811 |
| Fu | 0.0158 |
| Cyp1a2-inh | 0.487 |
| Cyp1a2-sub | 0.733 |
| Cyp2c19-inh | 0.871 |
| Cyp2c19-sub | 0.144 |
| Cl | 5.097 |
| T12 | 0.081 |
| H-ht | 0.954 |
| Dili | 0.551 |
| Roa | 0.138 |
| Fdamdd | 0.941 |
| Skinsen | 0.341 |
| Ec | 0.003 |
| Ei | 0.117 |
| Respiratory | 0.336 |
| Bcf | 3.136 |
| Igc50 | 5.132 |
| Lc50 | 6.492 |
| Lc50dm | 6.509 |
| Nr-ar | 0.139 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.629 |
| Nr-aromatase | 0.834 |
| Nr-er | 0.513 |
| Nr-er-lbd | 0.854 |
| Nr-ppar-gamma | 0.741 |
| Sr-are | 0.7 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.524 |
| Sr-mmp | 0.956 |
| Sr-p53 | 0.685 |
| Vol | 388.56 |
| Dense | 0.896 |
| Flex | 0.091 |
| 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 | 0.652 |
| Synth | 3.315 |
| Fsp3 | 0.417 |
| Mce-18 | 79.059 |
| Natural product-likeness | 1.562 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |