| General Information | |
|---|---|
| ZINC ID | ZINC000028965870 |
| Molecular Weight (Da) | 336 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(Oc3ccccc3)cc1OC2(C)C |
| Molecular Formula | C22O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.241 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 5.333 |
| Activity (Ki) in nM | 23.442 |
| Polar Surface Area (PSA) | 38.69 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.10170543 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.64 |
| Xlogp3 | 5.68 |
| Wlogp | 5.8 |
| Mlogp | 4.02 |
| Silicos-it log p | 4.49 |
| Consensus log p | 4.72 |
| Esol log s | -5.73 |
| Esol solubility (mg/ml) | 0.00063 |
| Esol solubility (mol/l) | 0.00000187 |
| Esol class | Moderately |
| Ali log s | -6.26 |
| Ali solubility (mg/ml) | 0.000186 |
| Ali solubility (mol/l) | 0.00000055 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.17 |
| Silicos-it solubility (mg/ml) | 0.000228 |
| Silicos-it solubility (mol/l) | 0.00000067 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.32 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 4.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.16 |
| Logd | 4.673 |
| Logp | 6.761 |
| F (20%) | 0.154 |
| F (30%) | 0.646 |
| Mdck | 1.74E-05 |
| Ppb | 1.0044 |
| Vdss | 1.629 |
| Fu | 0.0175 |
| Cyp1a2-inh | 0.553 |
| Cyp1a2-sub | 0.491 |
| Cyp2c19-inh | 0.947 |
| Cyp2c19-sub | 0.636 |
| Cl | 5.618 |
| T12 | 0.153 |
| H-ht | 0.94 |
| Dili | 0.338 |
| Roa | 0.081 |
| Fdamdd | 0.958 |
| Skinsen | 0.516 |
| Ec | 0.003 |
| Ei | 0.425 |
| Respiratory | 0.512 |
| Bcf | 2.789 |
| Igc50 | 5.003 |
| Lc50 | 6.167 |
| Lc50dm | 6.34 |
| Nr-ar | 0.066 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.867 |
| Nr-aromatase | 0.821 |
| Nr-er | 0.353 |
| Nr-er-lbd | 0.142 |
| Nr-ppar-gamma | 0.18 |
| Sr-are | 0.491 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.36 |
| Sr-mmp | 0.923 |
| Sr-p53 | 0.507 |
| Vol | 362.758 |
| Dense | 0.927 |
| 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 | 0.705 |
| Synth | 3.294 |
| Fsp3 | 0.364 |
| Mce-18 | 76.667 |
| Natural product-likeness | 1.69 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |