| General Information | |
|---|---|
| ZINC ID | ZINC000029227697 |
| Molecular Weight (Da) | 270 |
| SMILES | CCCc1ccc(O)c(-c2cc(CCC)ccc2O)c1 |
| Molecular Formula | C18O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 83.069 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 20 |
| LogP | 5.611 |
| Activity (Ki) in nM | 2238.72 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 0.559 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.5 |
| Xlogp3 | 5.51 |
| Wlogp | 4.67 |
| Mlogp | 3.94 |
| Silicos-it log p | 5.01 |
| Consensus log p | 4.52 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 0.00214 |
| Esol solubility (mol/l) | 0.00000791 |
| Esol class | Moderately |
| Ali log s | -6.12 |
| Ali solubility (mg/ml) | 0.000206 |
| Ali solubility (mol/l) | 0.00000076 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.16 |
| Silicos-it solubility (mg/ml) | 0.000188 |
| Silicos-it solubility (mol/l) | 0.00000069 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.04 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.731 |
| Logd | 4.393 |
| Logp | 5.934 |
| F (20%) | 0.839 |
| F (30%) | 0.997 |
| Mdck | - |
| Ppb | 99.16% |
| Vdss | 0.946 |
| Fu | 0.91% |
| Cyp1a2-inh | 0.95 |
| Cyp1a2-sub | 0.631 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.068 |
| Cl | 9.16 |
| T12 | 0.327 |
| H-ht | 0.056 |
| Dili | 0.159 |
| Roa | 0.213 |
| Fdamdd | 0.469 |
| Skinsen | 0.935 |
| Ec | 0.097 |
| Ei | 0.95 |
| Respiratory | 0.108 |
| Bcf | 2.344 |
| Igc50 | 5.285 |
| Lc50 | 6.21 |
| Lc50dm | 6.405 |
| Nr-ar | 0.318 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.645 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.837 |
| Nr-er-lbd | 0.943 |
| Nr-ppar-gamma | 0.966 |
| Sr-are | 0.908 |
| Sr-atad5 | 0.355 |
| Sr-hse | 0.827 |
| Sr-mmp | 0.97 |
| Sr-p53 | 0.668 |
| Vol | 304.533 |
| Dense | 0.887 |
| Flex | 0.417 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.828 |
| Synth | 2.066 |
| Fsp3 | 0.333 |
| Mce-18 | 12 |
| Natural product-likeness | 0.407 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |