| General Information | |
|---|---|
| ZINC ID | ZINC000095580230 |
| Molecular Weight (Da) | 350 |
| SMILES | CCCCCc1cc(OC)c2cc(Cc3ccccc3C)c(=O)oc2c1 |
| Molecular Formula | C23O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.407 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 6.767 |
| Activity (Ki) in nM | 213.796 |
| Polar Surface Area (PSA) | 39.44 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.199 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.27 |
| Xlogp3 | 6.6 |
| Wlogp | 5.43 |
| Mlogp | 4.32 |
| Silicos-it log p | 6.96 |
| Consensus log p | 5.52 |
| Esol log s | -6.16 |
| Esol solubility (mg/ml) | 0.00024 |
| Esol solubility (mol/l) | 0.00000068 |
| Esol class | Poorly sol |
| Ali log s | -7.23 |
| Ali solubility (mg/ml) | 0.0000207 |
| Ali solubility (mol/l) | 5.91E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.01 |
| Silicos-it solubility (mg/ml) | 0.00000033 |
| Silicos-it solubility (mol/l) | 9.68E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.75 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.061 |
| Logd | 4.743 |
| Logp | 6.407 |
| F (20%) | 0.065 |
| F (30%) | 0.963 |
| Mdck | 1.53E-05 |
| Ppb | 1.0018 |
| Vdss | 0.552 |
| Fu | 0.0091 |
| Cyp1a2-inh | 0.548 |
| Cyp1a2-sub | 0.931 |
| Cyp2c19-inh | 0.952 |
| Cyp2c19-sub | 0.387 |
| Cl | 5.383 |
| T12 | 0.167 |
| H-ht | 0.444 |
| Dili | 0.929 |
| Roa | 0.222 |
| Fdamdd | 0.883 |
| Skinsen | 0.255 |
| Ec | 0.003 |
| Ei | 0.561 |
| Respiratory | 0.036 |
| Bcf | 2.955 |
| Igc50 | 5.204 |
| Lc50 | 5.774 |
| Lc50dm | 6.005 |
| Nr-ar | 0.448 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.502 |
| Nr-aromatase | 0.32 |
| Nr-er | 0.47 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.666 |
| Sr-are | 0.314 |
| Sr-atad5 | 0.178 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.483 |
| Sr-p53 | 0.24 |
| Vol | 385.974 |
| Dense | 0.907 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.421 |
| Synth | 2.253 |
| Fsp3 | 0.348 |
| Mce-18 | 17 |
| Natural product-likeness | 0.39 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |