| General Information | |
|---|---|
| ZINC ID | ZINC000095573238 |
| Molecular Weight (Da) | 393 |
| SMILES | CCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1 |
| Molecular Formula | C26O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.592 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 29 |
| LogP | 7.651 |
| Activity (Ki) in nM | 4073.803 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.19495952 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.42 |
| Ilogp | 4.65 |
| Xlogp3 | 8.19 |
| Wlogp | 6.64 |
| Mlogp | 4.94 |
| Silicos-it log p | 7.72 |
| Consensus log p | 6.43 |
| Esol log s | -7.25 |
| Esol solubility (mg/ml) | 0.0000222 |
| Esol solubility (mol/l) | 5.65E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.88 |
| Ali solubility (mg/ml) | 0.00000052 |
| Ali solubility (mol/l) | 1.32E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.82 |
| Silicos-it solubility (mg/ml) | 0.00000005 |
| Silicos-it solubility (mol/l) | 1.50E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.88 |
| 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 | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.291 |
| Logd | 5.316 |
| Logp | 7.585 |
| F (20%) | 0.244 |
| F (30%) | 0.97 |
| Mdck | 1.06E-05 |
| Ppb | 1.0028 |
| Vdss | 1.3 |
| Fu | 0.0135 |
| Cyp1a2-inh | 0.225 |
| Cyp1a2-sub | 0.889 |
| Cyp2c19-inh | 0.866 |
| Cyp2c19-sub | 0.328 |
| Cl | 4.271 |
| T12 | 0.077 |
| H-ht | 0.322 |
| Dili | 0.923 |
| Roa | 0.303 |
| Fdamdd | 0.866 |
| Skinsen | 0.47 |
| Ec | 0.004 |
| Ei | 0.788 |
| Respiratory | 0.309 |
| Bcf | 2.5 |
| Igc50 | 5.464 |
| Lc50 | 6.043 |
| Lc50dm | 6.463 |
| Nr-ar | 0.465 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.084 |
| Nr-aromatase | 0.355 |
| Nr-er | 0.481 |
| Nr-er-lbd | 0.164 |
| Nr-ppar-gamma | 0.292 |
| Sr-are | 0.492 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.068 |
| Sr-mmp | 0.761 |
| Sr-p53 | 0.155 |
| Vol | 437.862 |
| Dense | 0.896 |
| Flex | 0.5 |
| 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 | 0.303 |
| Synth | 2.425 |
| Fsp3 | 0.423 |
| Mce-18 | 19 |
| Natural product-likeness | 0.451 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |