| General Information | |
|---|---|
| ZINC ID | ZINC000095577499 |
| Molecular Weight (Da) | 322 |
| SMILES | CCCCCc1cc(O)c2cc(Cc3ccccc3)c(=O)oc2c1 |
| Molecular Formula | C21O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.597 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 24 |
| LogP | 6.03 |
| Activity (Ki) in nM | 1698.244 |
| Polar Surface Area (PSA) | 50.44 |
| 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 | 1.13744378 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.47 |
| Xlogp3 | 5.91 |
| Wlogp | 4.82 |
| Mlogp | 3.89 |
| Silicos-it log p | 5.89 |
| Consensus log p | 4.8 |
| Esol log s | -5.66 |
| Esol solubility (mg/ml) | 0.000706 |
| Esol solubility (mol/l) | 0.00000219 |
| Esol class | Moderately |
| Ali log s | -6.74 |
| Ali solubility (mg/ml) | 0.0000582 |
| Ali solubility (mol/l) | 0.00000018 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.94 |
| Silicos-it solubility (mg/ml) | 0.00000368 |
| Silicos-it solubility (mol/l) | 1.14E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.07 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.312 |
| Logd | 4.439 |
| Logp | 5.519 |
| F (20%) | 0.99 |
| F (30%) | 0.999 |
| Mdck | 1.74E-05 |
| Ppb | 1.0006 |
| Vdss | 0.53 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.86 |
| Cyp1a2-sub | 0.682 |
| Cyp2c19-inh | 0.97 |
| Cyp2c19-sub | 0.086 |
| Cl | 4.646 |
| T12 | 0.261 |
| H-ht | 0.416 |
| Dili | 0.915 |
| Roa | 0.725 |
| Fdamdd | 0.85 |
| Skinsen | 0.738 |
| Ec | 0.004 |
| Ei | 0.873 |
| Respiratory | 0.062 |
| Bcf | 2.428 |
| Igc50 | 5.215 |
| Lc50 | 5.665 |
| Lc50dm | 5.86 |
| Nr-ar | 0.091 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.813 |
| Nr-aromatase | 0.392 |
| Nr-er | 0.655 |
| Nr-er-lbd | 0.143 |
| Nr-ppar-gamma | 0.968 |
| Sr-are | 0.725 |
| Sr-atad5 | 0.06 |
| Sr-hse | 0.292 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.589 |
| Vol | 351.382 |
| Dense | 0.917 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.523 |
| Synth | 2.204 |
| Fsp3 | 0.286 |
| Mce-18 | 16 |
| Natural product-likeness | 0.717 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |