| General Information | |
|---|---|
| ZINC ID | ZINC000095578120 |
| Molecular Weight (Da) | 379 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3)c(=O)oc2c1 |
| Molecular Formula | C25O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.822 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 28 |
| LogP | 7.4 |
| Activity (Ki) in nM | 467.735 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.162 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.4 |
| Ilogp | 4.28 |
| Xlogp3 | 7.86 |
| Wlogp | 6.34 |
| Mlogp | 4.74 |
| Silicos-it log p | 7.16 |
| Consensus log p | 6.08 |
| Esol log s | -7.03 |
| Esol solubility (mg/ml) | 0.0000351 |
| Esol solubility (mol/l) | 9.26E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.77 |
| Ali solubility (mg/ml) | 0.00000064 |
| Ali solubility (mol/l) | 1.71E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.13 |
| Silicos-it solubility (mg/ml) | 0.00000028 |
| Silicos-it solubility (mol/l) | 7.40E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.03 |
| 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 | 3 |
| Synthetic accessibility | 4.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.716 |
| Logd | 5.12 |
| Logp | 7.245 |
| F (20%) | 0.897 |
| F (30%) | 0.99 |
| Mdck | 1.24E-05 |
| Ppb | 1.0036 |
| Vdss | 0.947 |
| Fu | 0.0088 |
| Cyp1a2-inh | 0.32 |
| Cyp1a2-sub | 0.671 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.097 |
| Cl | 3.2 |
| T12 | 0.096 |
| H-ht | 0.265 |
| Dili | 0.895 |
| Roa | 0.519 |
| Fdamdd | 0.888 |
| Skinsen | 0.89 |
| Ec | 0.004 |
| Ei | 0.93 |
| Respiratory | 0.281 |
| Bcf | 2.377 |
| Igc50 | 5.518 |
| Lc50 | 5.939 |
| Lc50dm | 6.234 |
| Nr-ar | 0.069 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.172 |
| Nr-aromatase | 0.62 |
| Nr-er | 0.722 |
| Nr-er-lbd | 0.771 |
| Nr-ppar-gamma | 0.951 |
| Sr-are | 0.794 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.46 |
| Sr-mmp | 0.967 |
| Sr-p53 | 0.513 |
| Vol | 420.566 |
| Dense | 0.899 |
| Flex | 0.444 |
| 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 | 0.368 |
| Synth | 2.477 |
| Fsp3 | 0.4 |
| Mce-18 | 19 |
| Natural product-likeness | 0.554 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |