| General Information | |
|---|---|
| ZINC ID | ZINC000095577012 |
| Molecular Weight (Da) | 350 |
| SMILES | CCCCCc1cc(OC)c2cc(Cc3cccc(C)c3)c(=O)oc2c1 |
| Molecular Formula | C23O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.407 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 6.767 |
| Activity (Ki) in nM | 707.946 |
| 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 | 1.25693142 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.37 |
| Xlogp3 | 6.6 |
| Wlogp | 5.43 |
| Mlogp | 4.32 |
| Silicos-it log p | 6.96 |
| Consensus log p | 5.54 |
| 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 | 3.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.108 |
| Logd | 4.634 |
| Logp | 6.405 |
| F (20%) | 0.216 |
| F (30%) | 0.969 |
| Mdck | - |
| Ppb | 100.14% |
| Vdss | 0.515 |
| Fu | 0.70% |
| Cyp1a2-inh | 0.416 |
| Cyp1a2-sub | 0.94 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.36 |
| Cl | 5.983 |
| T12 | 0.193 |
| H-ht | 0.415 |
| Dili | 0.925 |
| Roa | 0.239 |
| Fdamdd | 0.892 |
| Skinsen | 0.262 |
| Ec | 0.003 |
| Ei | 0.427 |
| Respiratory | 0.066 |
| Bcf | 3.086 |
| Igc50 | 5.221 |
| Lc50 | 5.84 |
| Lc50dm | 6.287 |
| Nr-ar | 0.508 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.502 |
| Nr-aromatase | 0.082 |
| Nr-er | 0.546 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.571 |
| Sr-are | 0.377 |
| Sr-atad5 | 0.149 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.391 |
| Sr-p53 | 0.114 |
| 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 | - |
| Toxicophores | 1 |
| Qed | 0.421 |
| Synth | 2.24 |
| Fsp3 | 0.348 |
| Mce-18 | 17 |
| Natural product-likeness | 0.381 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |